@article{https://authors.library.caltech.edu/records/8vnhh-r4p06, title = "Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance", journal = "Science Advances", url = "https://authors.library.caltech.edu/records/8vnhh-r4p06", id = "record", issn = "2375-2548", doi = "10.1126/sciadv.adk4321", volume = "10" } @article{https://authors.library.caltech.edu/records/n5v94-jm720, title = "Hyperoptimized Approximate Contraction of Tensor Networks with Arbitrary Geometry", journal = "Physical Review X", url = "https://authors.library.caltech.edu/records/n5v94-jm720", id = "record", issn = "2160-3308", doi = "10.1103/physrevx.14.011009", volume = "14" } @article{https://authors.library.caltech.edu/records/3x3jc-hbv82, title = "Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations", journal = "Journal of Chemical Theory and Computation", url = "https://authors.library.caltech.edu/records/3x3jc-hbv82", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.3c00851", pmcid = "PMC10753808" } @article{https://authors.library.caltech.edu/records/ve6kx-s2w29, title = "Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond", journal = "Journal of Chemical Physics", url = "https://authors.library.caltech.edu/records/ve6kx-s2w29", id = "record", issn = "0021-9606", doi = "10.1063/5.0180424", volume = "159" } @article{https://authors.library.caltech.edu/records/p74yx-zq547, title = "Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters", journal = "Journal of Physical Chemistry A", url = "https://authors.library.caltech.edu/records/p74yx-zq547", id = "record", issn = "1089-5639", doi = "10.1021/acs.jpca.3c06142", volume = "127", pmcid = "PMC10694817" } @article{https://authors.library.caltech.edu/records/dxe1s-0x459, title = "An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes", journal = "Journal of Chemical Theory and Computation", url = "https://authors.library.caltech.edu/records/dxe1s-0x459", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.3c00663", volume = "19", pmcid = "PMC10653107" } @article{https://authors.library.caltech.edu/records/e6aeh-yg504, title = "A Perspective on Sustainable Computational Chemistry Software Development and Integration", journal = "Journal of Chemical Theory and Computation", url = "https://authors.library.caltech.edu/records/e6aeh-yg504", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.3c00419", volume = "19", pmcid = "PMC10601486" } @article{https://authors.library.caltech.edu/records/fkj0z-8d375, title = "Entanglement in the quantum phases of an unfrustrated Rydberg atom array", journal = "Nature Communications", url = "https://authors.library.caltech.edu/records/fkj0z-8d375", id = "record", issn = "2041-1723", doi = "10.1038/s41467-023-41166-0", volume = "14", pmcid = "PMC10480489" } @article{https://authors.library.caltech.edu/records/yrh59-1sd04, title = "Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)₄H]⁻ model employing state-of-the-art ab initio methods", journal = "Journal of Chemical Physics", url = "https://authors.library.caltech.edu/records/yrh59-1sd04", id = "record", issn = "0021-9606", doi = "10.1063/5.0152611", volume = "159" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20230725-856840000.4, title = "Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20230725-856840000.4", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.3c00228", volume = "19" } 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title = "A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio density matrix renormalization group", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221109-552977300.2", id = "record", issn = "0021-9606", doi = "10.1063/5.0107805", volume = "157" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20221205-666301600.3, title = "Systematic electronic structure in the cuprate parent state from quantum many-body simulations", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20221205-666301600.3", id = "record", issn = "0036-8075", doi = "10.1126/science.abm2295", volume = "377" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220908-232209149, title = "The Chromium Dimer: Closing a Chapter of Quantum Chemistry", journal = "Journal of the American Chemical Society", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220908-232209149", id = "record", issn = "0002-7863", doi = "10.1021/jacs.2c06357", volume = "144", pmcid = "PMC9460780" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220802-931437000, title = "Holographic Simulation of Correlated Electrons on a Trapped-Ion Quantum Processor", journal = "PRX Quantum", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220802-931437000", id = "record", issn = "2691-3399", doi = "10.1103/prxquantum.3.030317", volume = "3" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220307-189668000, title = "Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn₈₄} Torus", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220307-189668000", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.2c00354", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220202-544261000, title = "Pure State v-Representability of Density Matrix Embedding Theory", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220202-544261000", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.1c01061", volume = "18" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220125-893621641, title = "Matrix Product States with Large Sites", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220125-893621641", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.1c00957", volume = "18" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20220315-626090000, title = "Variational Power of Quantum Circuit Tensor Networks", journal = "Physical Review X", url = "https://resolver.caltech.edu/CaltechAUTHORS:20220315-626090000", id = "record", issn = "2160-3308", doi = "10.1103/physrevx.12.011047", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210527-092223012, title = "The Fermionic Quantum Emulator", journal = "Quantum", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210527-092223012", id = "record", issn = "2521-327X", doi = "10.22331/q-2021-10-27-568", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210316-101643523, title = "Constructing tensor network influence functionals for general quantum dynamics", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210316-101643523", id = "record", issn = "0021-9606", doi = "10.1063/5.0047260", volume = "155" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210713-221644685, title = "Conservation laws in coupled cluster dynamics at finite temperature", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210713-221644685", id = "record", issn = "0021-9606", doi = "10.1063/5.0059257", volume = "155" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210323-134707908, title = "Low communication high performance ab initio density matrix renormalization group algorithms", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210323-134707908", id = "record", issn = "0021-9606", doi = "10.1063/5.0050902", volume = "154" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20210409-075340645, title = "Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20210409-075340645", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.1c00205", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181029-100728436, title = "Low rank representations for quantum simulation of electronic structure", journal = "npj Quantum Information", url = 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journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201027-094309674", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.103.125161", volume = "103" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200811-091206924, title = "All-Electron Gaussian-Based G₀W₀ for Valence and Core Excitation Energies of Periodic Systems", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200811-091206924", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.0c00704", volume = "17" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201028-084640144, title = "Quantum Computation of Finite-Temperature Static and Dynamical Properties of Spin Systems Using Quantum Imaginary Time Evolution", journal = "PRX Quantum", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201028-084640144", id = "record", issn = "2691-3399", doi = "10.1103/PRXQuantum.2.010317", volume = "2" } 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doi = "10.1103/PhysRevResearch.2.043259", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20201008-071750086, title = "Ground State Electronic Energy of Benzene", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20201008-071750086", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.0c02621", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200504-123744760, title = "Dynamical Phase Transitions in a 2D Classical Nonequilibrium Model via 2D Tensor Networks", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200504-123744760", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.125.140601", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200710-091035803, title = "Recent developments in the PySCF program package", journal = "Journal of Chemical Physics", url = 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Systems: Dynamical Mean-Field Theory", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191210-142224886", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.9b00934", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20191209-135212204, title = "Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20191209-135212204", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.9b00933", volume = "16" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200221-073241981, title = "Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians", journal = "Physical Review X", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200221-073241981", id = "record", issn = "2160-3308", doi = "10.1103/PhysRevX.10.011041", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20200102-100501259, title = "Exact parameterization of fermionic wave functions via unitary coupled cluster theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20200102-100501259", id = "record", issn = "0021-9606", doi = "10.1063/1.5133059", volume = "151" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190809-153111460, title = "Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190809-153111460", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.9b00750", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190918-131906162, title = "Stimulated X-ray Raman and Absorption Spectroscopy of Iron-Sulfur Dimers", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190918-131906162", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.9b02414", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181203-110439947, title = "Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181203-110439947", id = "record", issn = "1755-4330", doi = "10.1038/s41557-019-0337-3", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190801-151930232, title = "On the generalization of the exponential basis for tensor network representations of long-range interactions in two and three dimensions", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190801-151930232", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.100.155121", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190812-150503966, title = "Coupled-cluster impurity solvers for dynamical mean-field theory", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190812-150503966", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.100.115154", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190809-132030089, title = "Projected density matrix embedding theory with applications to the two-dimensional Hubbard model", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190809-132030089", id = "record", issn = "0021-9606", doi = "10.1063/1.5108818", volume = "151" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190513-130649313, title = "Conversion of projected entangled pair states into a canonical form", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190513-130649313", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.100.054404", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190528-085213219, title = "Dynamical phase behavior of the single- and multi-lane asymmetric simple exclusion process via matrix product states", journal = "Physical Review E", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190528-085213219", id = "record", issn = "2470-0045", doi = "10.1103/PhysRevE.100.022101", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20190528-084827523, title = "Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20190528-084827523", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.100.045127", volume = "100" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181105-092124039, title = "Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181105-092124039", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.8b00996", volume = "15" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181203-103902729, title = "The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181203-103902729", id = "record", issn = "0021-9606", doi = "10.1063/1.5063376", volume = "150" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181022-110205583, title = "Efficient representation of long-range interactions in tensor network algorithms", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181022-110205583", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.98.205127", volume = "98" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180928-084141842, title = "A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180928-084141842", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.8b00773", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20181101-103738051, title = "Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20181101-103738051", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.8b00628", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180622-090247731, title = "A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180622-090247731", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.8b00273", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180614-144545310, title = "An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180614-144545310", id = "record", issn = "0021-9606", doi = "10.1063/1.5031140", volume = "148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180515-124554928, title = "The Fate of Atomic Spin in Atomic Scattering Off Surfaces", journal = "Journal of Physical Chemistry Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180515-124554928", id = "record", issn = "1948-7185", doi = "10.1021/acs.jpclett.8b00932", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170929-155818808, title = "Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170929-155818808", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.120.210602", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180508-091815755, title = "Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180508-091815755", id = "record", issn = "0021-9606", doi = "10.1063/1.5020079", volume = "148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170929-163303984, title = "Importance sampling large deviations in nonequilibrium steady states. I.", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170929-163303984", id = "record", issn = "0021-9606", doi = "10.1063/1.5003151", volume = "148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20171120-105229610, title = "Quantum Simulation of Electronic Structure with Linear Depth and Connectivity", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20171120-105229610", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.120.110501", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161114-104327735, title = "A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161114-104327735", id = "record", issn = "0021-9606", doi = "10.1063/1.5012766", volume = "148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20180129-080503591, title = "Lowering of the complexity of quantum chemistry methods by choice of representation", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20180129-080503591", id = "record", issn = "0021-9606", doi = "10.1063/1.5007779", volume = "148" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170615-082208152, title = "Low-Depth Quantum Simulation of Materials", journal = "Physical Review X", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170615-082208152", id = "record", issn = "2160-3308", doi = "10.1103/PhysRevX.8.011044", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170206-112450918, title = "The Python-based Simulations of Chemistry Framework (PySCF)", journal = "Wiley Interdisciplinary Reviews: Computational Molecular Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170206-112450918", id = "record", issn = "1759-0876", doi = "10.1002/wcms.1340", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170127-174736374, title = "Stripe order in the underdoped region of the two-dimensional Hubbard model", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170127-174736374", id = "record", issn = "0036-8075", doi = "10.1126/science.aam7127", volume = "358" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170928-123714695, title = "Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170928-123714695", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.7b00682", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834, title = "Gaussian and plane-wave mixed density fitting for periodic systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170929-164355834", id = "record", issn = "0021-9606", doi = "10.1063/1.4998644", volume = "147" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170206-112454455, title = "Automated construction of molecular active spaces from atomic valence orbitals", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170206-112454455", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.7b00128", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170127-220834441, title = "A general second order complete active space self-consistent-field solver for large-scale systems", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170127-220834441", id = "record", issn = "0009-2614", doi = "10.1016/j.cplett.2017.03.004", volume = "683" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170515-110107095, title = "Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods", journal = "Physical Review X", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170515-110107095", id = "record", issn = "2160-3308", doi = "10.1103/PhysRevX.7.031059", volume = "7" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170628-073528583, title = "Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170628-073528583", id = "record", issn = "0021-9606", doi = "10.1063/1.4986975", volume = "146" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170419-123229120, title = "Spin-projected matrix product states (SP-MPS): a versatile tool for strongly correlated systems", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170419-123229120", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.7b00270", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170127-173510923, title = "Gaussian-based coupled-cluster theory for the ground state and band structure of solids", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170127-173510923", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.7b00049", volume = "13" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170104-163030554, title = "Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170104-163030554", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.95.045103", volume = "95" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161109-114609098, title = "Quantum Embedding Theories", journal = "Accounts of Chemical Research", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161109-114609098", id = "record", issn = "0001-4842", doi = "10.1021/acs.accounts.6b00356", volume = "49" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-104314806, title = "From plane waves to local Gaussians for the simulation of correlated periodic systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-104314806", id = "record", issn = "0021-9606", doi = "10.1063/1.4961301", volume = "145" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-105645933, title = "Density matrix embedding theory for interacting electron-phonon systems", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-105645933", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.94.085115", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170203-130747874, title = "Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170203-130747874", id = "record", issn = "0021-9606", doi = "10.1063/1.4955108", volume = "145" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170127-170857570, title = "A state interaction spin-orbit coupling density matrix renormalization group method", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170127-170857570", id = "record", issn = "0021-9606", doi = "10.1063/1.4953445", volume = "144" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-122343906, title = "Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-122343906", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.93.235139", volume = "93" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-102530990, title = "A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-102530990", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.6b00316", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170203-095538797, title = "A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170203-095538797", id = "record", issn = "0021-9606", doi = "10.1063/1.4950757", volume = "144" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-114356857, title = "N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-114356857", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.5b01225", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-120358408, title = "Hilbert space renormalization for the many-electron problem", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-120358408", id = "record", issn = "0021-9606", doi = "10.1063/1.4942174", volume = "144" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-111400627, title = "A time-dependent formulation of multi-reference perturbation theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-111400627", id = "record", issn = "0021-9606", doi = "10.1063/1.4941606", volume = "144" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-125441780, title = "Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-125441780", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.5b00138", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-123850324, title = "Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-123850324", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.93.035126", volume = "93" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102137, title = "Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms", journal = "Physical Review X", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102137", id = "record", issn = "2160-3308", doi = "10.1103/PhysRevX.5.041041", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-084741418, title = "Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-084741418", id = "record", issn = "1549-9618", doi = "10.1021/acs.jctc.5b00174", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161222-074103171, title = "Spectral functions of strongly correlated extended systems via an exact quantum embedding", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161222-074103171", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.91.155107", volume = "91" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102576, title = "A transformed framework for dynamic correlation in multireference problems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102576", id = "record", issn = "0021-9606", doi = "10.1063/1.4916315", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-091348676, title = "The ab-initio density matrix renormalization group in practice", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-091348676", id = "record", issn = "0021-9606", doi = "10.1063/1.4905329", volume = "142" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955, title = "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", journal = "Molecular Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955", id = "record", issn = "0026-8976", doi = "10.1080/00268976.2014.952696", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102874, title = "Single-particle energies and density of states in density functional theory", journal = "Molecular Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161222-074102874", id = "record", issn = "0026-8976", doi = "10.1080/00268976.2015.1036147", volume = "113" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-125839610, title = "Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-125839610", id = "record", issn = "1755-4330", doi = "10.1038/nchem.2041", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-123434796, title = "Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-123434796", id = "record", issn = "0021-9606", doi = "10.1063/1.4895977", volume = "141" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-131952689, title = "Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-131952689", id = "record", issn = "1549-9618", doi = "10.1021/ct500512f", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-143646830, title = "Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-143646830", id = "record", issn = "0036-8075", doi = "10.1126/science.1254419", volume = "345" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-113317150, title = "Projector quantum Monte Carlo with matrix product states", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-113317150", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.90.045104", volume = "90" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-123256350, title = "Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-123256350", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.89.165134", volume = "89" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-131620432, title = "Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-131620432", id = "record", issn = "0021-9606", doi = "10.1063/1.4867383", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-133108276, title = "Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-133108276", id = "record", issn = "0021-9606", doi = "10.1063/1.4860375", volume = "140" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170126-114330977, title = "Striped Spin Liquid Crystal Ground State Instability of Kagome Antiferromagnets", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170126-114330977", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.111.187205", volume = "111" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170126-092112731, title = "Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170126-092112731", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.88.075122", volume = "88" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170126-090717197, title = "Entangled quantum electronic wavefunctions of the Mn\_4CaO\_5 cluster in photosystem II", journal = "Nature Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170126-090717197", id = "record", issn = "1755-4330", doi = "10.1038/nchem.1677", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170126-084951680, title = "Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170126-084951680", id = "record", issn = "0021-9606", doi = "10.1063/1.4798639", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-131915766, title = "Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-131915766", id = "record", issn = "1549-9618", doi = "10.1021/ct301044e", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-130249271, title = "The orbital-specific virtual local triples correction: OSV-L(T)", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-130249271", id = "record", issn = "0021-9606", doi = "10.1063/1.4789415", volume = "138" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-103855780, title = "Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-103855780", id = "record", issn = "0021-9606", doi = "10.1063/1.4766327", volume = "137" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-092628371, title = "Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment", journal = "Journal of Chemical Theory and Computation", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-092628371", id = "record", issn = "1549-9618", doi = "10.1021/ct300591z", volume = "8" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-102508309, title = "Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-102508309", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.109.186404", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-101721268, title = "Low entanglement wavefunctions", journal = "Wiley Interdisciplinary Reviews: Computational Molecular Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-101721268", id = "record", issn = "1759-0876", doi = "10.1002/wcms.1095", volume = "2" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-095443515, title = "Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-095443515", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.86.165128", volume = "86" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-085528019, title = "Correlator product state study of molecular magnetism in the giant Keplerate Mo₇₂Fe₃₀", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-085528019", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.86.064402", volume = "86" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-154017798, title = "Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-154017798", id = "record", issn = "1463-9076", doi = "10.1039/C2CP23767A", volume = "14" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-082210424, title = "The orbital-specific-virtual local coupled cluster singles and doubles method", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-082210424", id = "record", issn = "0021-9606", doi = "10.1063/1.3696963", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170125-080044523, title = "Spin-adapted density matrix renormalization group algorithms for quantum chemistry", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170125-080044523", id = "record", issn = "0021-9606", doi = "10.1063/1.3695642", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-163017678, title = "Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-163017678", id = "record", issn = "0021-9606", doi = "10.1063/1.3696962", volume = "136" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-161948930, title = "Optimizing large parameter sets in variational quantum Monte Carlo", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-161948930", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.85.045103", volume = "85" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-150632032, title = "A Theoretical Study of the 3d-M(smif)\_2 Complexes: Structure, Magnetism, and Oxidation States", journal = "ChemPhysChem", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-150632032", id = "record", issn = "1439-4235", doi = "10.1002/cphc.201100286", volume = "12" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-144101163, title = "Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-144101163", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.84.205132", volume = "84" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-141757838, title = "Uniform peak optical conductivity in single-walled carbon nanotubes", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-141757838", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.84.125428", volume = "84" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-132316995, title = "Single-Molecule Conductance of Pyridine-Terminated Dithienylethene Switch Molecules", journal = "ACS Nano", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-132316995", id = "record", issn = "1936-0851", doi = "10.1021/nn201199b", volume = "5" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-163528165, title = "The Density Matrix Renormalization Group in Quantum Chemistry", journal = "Annual Review of Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-163528165", id = "record", issn = "0066-426X", doi = "10.1146/annurev-physchem-032210-103338", volume = "62" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-121021332, title = "Dynamical mean-field theory from a quantum chemical perspective", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-121021332", id = "record", issn = "0021-9606", doi = "10.1063/1.3556707", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-115017117, title = "Tensor factorizations of local second-order Møller–Plesset theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-115017117", id = "record", issn = "0021-9606", doi = "10.1063/1.3528935", volume = "134" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-100413294, title = "On-Chip Rayleigh Imaging and Spectroscopy of Carbon Nanotubes", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-100413294", id = "record", issn = "1530-6984", doi = "10.1021/nl1012568", volume = "11" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-112309037, title = "Single-walled carbon nanotubes as excitonic optical wires", journal = "Nature Nanotechnology", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-112309037", id = "record", issn = "1748-3387", doi = "10.1038/nnano.2010.248", volume = "6" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170120-092308917, title = "Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect", journal = "Science", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170120-092308917", id = "record", issn = "0036-8075", doi = "10.1126/science.1186874", volume = "328" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-165047744, title = "Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-165047744", id = "record", issn = "0021-9606", doi = "10.1063/1.3275806", volume = "132" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-170112759, title = "Strongly contracted canonical transformation theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-170112759", id = "record", issn = "0021-9606", doi = "10.1063/1.3274822", volume = "132" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-174042015, title = "A review of canonical transformation theory", journal = "International Reviews in Physical Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-174042015", id = "record", issn = "0144-235X", doi = "10.1080/01442351003620540", volume = "29" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-161455636, title = "Approximating strongly correlated wave functions with correlator product states", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-161455636", id = "record", issn = "2469-9950", doi = "10.1103/PhysRevB.80.245116", volume = "80" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-140628612, title = "Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations", journal = "International Journal of Quantum Chemistry", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-140628612", id = "record", issn = "0020-7608", doi = "10.1002/qua.22099", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-160210302, title = "A study of cumulant approximations to n-electron valence multireference perturbation theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-160210302", id = "record", issn = "0021-9606", doi = "10.1063/1.3132922", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-154116914, title = "Analytic response theory for the density matrix renormalization group", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-154116914", id = "record", issn = "0021-9606", doi = "10.1063/1.3121422", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-150413994, title = "Perfect Reflection of Chiral Fermions in Gated Graphene Nanoribbons", journal = "Nano Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-150413994", id = "record", issn = "1530-6984", doi = "10.1021/nl900227e", volume = "9" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170113-144535982, title = "Quadratic canonical transformation theory and higher order density matrices", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170113-144535982", id = "record", issn = "0021-9606", doi = "10.1063/1.3086932", volume = "130" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-180109128, title = "Density matrix renormalisation group Lagrangians", journal = "Physical Chemistry Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-180109128", id = "record", issn = "1463-9076", doi = "10.1039/B805292C", volume = "10" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-170844658, title = "Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-170844658", id = "record", issn = "0021-9606", doi = "10.1063/1.2883976", volume = "128" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745676, title = "Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory", journal = "Physical Review B", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745676", id = "record", issn = "1098-0121", doi = "10.1103/PhysRevB.76.193310", volume = "76" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745931, title = "The radical character of the acenes: A density matrix renormalization group study", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745931", id = "record", issn = "0021-9606", doi = "10.1063/1.2768362", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-145921842, title = "Canonical transformation theory from extended normal ordering", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-145921842", id = "record", issn = "0021-9606", doi = "10.1063/1.2761870", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20170106-155502992, title = "Targeted excited state algorithms", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20170106-155502992", id = "record", issn = "0021-9606", doi = "10.1063/1.2768360", volume = "127" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-115105133, title = "Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-115105133", id = "record", issn = "0021-9606", doi = "10.1063/1.2345196", volume = "125" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745056, title = "Canonical transformation theory for multireference problems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745056", id = "record", issn = "0021-9606", doi = "10.1063/1.2196410", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745403, title = "Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161221-080745403", id = "record", issn = "0021-9606", doi = "10.1063/1.2180775", volume = "124" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104640, title = "Time-Dependent Density Functional Theory of Classical Fluids", journal = "Physical Review Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104640", id = "record", issn = "0031-9007", doi = "10.1103/PhysRevLett.94.183001", volume = "94" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104349, title = "Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104349", id = "record", issn = "0021-9606", doi = "10.1063/1.1899124", volume = "122" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104900, title = "Hartree–Fock orbitals which obey the nuclear cusp condition", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-115104900", id = "record", issn = "0009-2614", doi = "10.1016/j.cplett.2005.01.071", volume = "404" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809677, title = "State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809677", id = "record", issn = "0021-9606", doi = "10.1063/1.1783212", volume = "121" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809954, title = "The nodes of Hartree–Fock wavefunctions and their orbitals", journal = "Chemical Physics Letters", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809954", id = "record", issn = "0009-2614", doi = "10.1016/j.cplett.2004.04.070", volume = "392" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-101810190, title = "An algorithm for large scale density matrix renormalization group calculations", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-101810190", id = "record", issn = "0021-9606", doi = "10.1063/1.1638734", volume = "120" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809383, title = "Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809383", id = "record", issn = "0021-9606", doi = "10.1063/1.1574318", volume = "118" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-095020187, title = "On the Distribution of Eigenvalues of Grand Canonical Density Matrices", journal = "Journal of Statistical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-095020187", id = "record", issn = "0022-4715", doi = "10.1023/A:1019999930923", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-095020446, title = "Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-095020446", id = "record", issn = "0021-9606", doi = "10.1063/1.1449459", volume = "116" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20161220-095019830, title = "Thomas–Fermi–Dirac–von Weizsäcker models in finite systems", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20161220-095019830", id = "record", issn = "0021-9606", doi = "10.1063/1.1321308", volume = "114" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160729-151752866, title = "An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160729-151752866", id = "record", issn = "0021-9606", doi = "10.1063/1.481139", volume = "112" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160715-144501877, title = "Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory", journal = "Physical Review A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160715-144501877", id = "record", issn = "1050-2947", doi = "10.1103/PhysRevA.59.2670", volume = "59" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160715-141302677, title = "Optimized Lieb-Oxford bound for the exchange-correlation energy", journal = "Physical Review A", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160715-141302677", id = "record", issn = "1050-2947", doi = "10.1103/PhysRevA.59.3075", volume = "59" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160715-151036445, title = "A fresh look at ensembles: Derivative discontinuities in density functional theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160715-151036445", id = "record", issn = "0021-9606", doi = "10.1063/1.478357", volume = "110" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160708-143819437, title = "A new chemical concept: Shape chemical potentials", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160708-143819437", id = "record", issn = "0021-9606", doi = "10.1063/1.477270", volume = "109" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160708-132354083, title = "Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory", journal = "Journal of Chemical Physics", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160708-132354083", id = "record", issn = "0021-9606", doi = "10.1063/1.474506", volume = "107" } @article{https://resolver.caltech.edu/CaltechAUTHORS:20160708-125611760, title = "C\_8H\_8: a density functional theory study of molecular geometries introducing the localised bond density", journal = "Journal of the Chemical Society, Faraday Transactions", url = "https://resolver.caltech.edu/CaltechAUTHORS:20160708-125611760", id = "record", issn = "0956-5000", doi = "10.1039/FT9969203015", volume = "92" }