Chan, Garnet K.

Article from CaltechAUTHORS

• Zhang, Xing and Li, Chenghan, et el. (2024) Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics; The Journal of Chemical Physics; Vol. 161; No. 1; 014109; 10.1063/5.0212274
• Provazza, Justin and Gunst, Klaas, et el. (2024) Fast Emulation of Fermionic Circuits with Matrix Product States; Journal of Chemical Theory and Computation; Vol. 20; No. 9; 3719-3728; 10.1021/acs.jctc.4c00200
• Tölle, Johannes and Kin-Lic Chan, Garnet (2024) AB-G₀W₀: A practical G₀W₀ method without frequency integration based on an auxiliary boson expansion; Journal of Chemical Physics; Vol. 160; No. 16; 164108; 10.1063/5.0195934
• Begušić, Tomislav and Gray, Johnnie, et el. (2024) Fast and converged classical simulations of evidence for the utility of quantum computing before fault tolerance; Science Advances; Vol. 10; No. 3; eadk4321; 10.1126/sciadv.adk4321
• Gray, Johnnie and Chan, Garnet Kin-Lic (2024) Hyperoptimized Approximate Contraction of Tensor Networks with Arbitrary Geometry; Physical Review X; Vol. 14; No. 1; 011009; 10.1103/physrevx.14.011009
• Peng, Linqing and Zhang, Xing, et el. (2023) Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations; Journal of Chemical Theory and Computation; PMCID PMC10753808; 10.1021/acs.jctc.3c00851
• Zhai, Huanchen and Larsson, Henrik R., et el. (2023) Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond; Journal of Chemical Physics; Vol. 159; No. 23; 234801; 10.1063/5.0180424
• Zhai, Huanchen and Lee, Seunghoon, et el. (2023) Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters; Journal of Physical Chemistry A; Vol. 127; No. 47; 9974-9984; PMCID PMC10694817; 10.1021/acs.jpca.3c06142
• Lee, Seunghoon and Zhai, Huanchen, et el. (2023) An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes; Journal of Chemical Theory and Computation; Vol. 19; No. 21; 7753-7763; PMCID PMC10653107; 10.1021/acs.jctc.3c00663
• Di Felice, Rosa and Mayes, Maricris L., et el. (2023) A Perspective on Sustainable Computational Chemistry Software Development and Integration; Journal of Chemical Theory and Computation; Vol. 19; No. 20; 7056-7076; PMCID PMC10601486; 10.1021/acs.jctc.3c00419
• O'Rourke, Matthew J. and Chan, Garnet K. (2023) Entanglement in the quantum phases of an unfrustrated Rydberg atom array; Nature Communications; Vol. 14; 5397; PMCID PMC10480489; 10.1038/s41467-023-41166-0
• Vysotskiy, Victor P. and Torbjörnsson, Magne, et el. (2023) Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)₄H]⁻ model employing state-of-the-art ab initio methods; Journal of Chemical Physics; Vol. 159; No. 4; 044106; 10.1063/5.0152611
• Mishmash, Ryan V. and Gujarati, Tanvi P., et el. (2023) Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions; Journal of Chemical Theory and Computation; Vol. 19; No. 11; 3194-3208; 10.1021/acs.jctc.3c00228
• Verstraete, Frank and Nishino, Tomotoshi, et el. (2023) Density matrix renormalization group, 30 years on; Nature Reviews Physics; Vol. 5; No. 5; 273-276; 10.1038/s42254-023-00572-5
• Li, Chenghan and Yang, Junjie, et el. (2023) Multi-site reaction dynamics through multi-fragment density matrix embedding; Journal of Chemical Physics; Vol. 158; No. 13; Art. No. 134105; 10.1063/5.0142961
• Lee, Seunghoon and Lee, Joonho, et el. (2023) Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry; Nature Communications; Vol. 14; 1952; PMCID PMC10082187; 10.1038/s41467-023-37587-6
• White, Alec F. and Li, Chenghan, et el. (2023) Quantum harmonic free energies for biomolecules and nanomaterials; Nature Computational Science; Vol. 3; No. 4; 328-333; 10.1038/s43588-023-00432-3
• Tölle, Johannes and Chan, Garnet Kin-Lic (2023) Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism; Journal of Chemical Physics; Vol. 158; No. 12; Art. No. 124123; 10.1063/5.0139716
• Ng, Nathan and Park, Gunhee, et el. (2023) Real-time evolution of Anderson impurity models via tensor network influence functionals; Physical Review B; Vol. 107; No. 12; Art. No. 125103; 10.1103/physrevb.107.125103
• Tan, Adrian T. K. and Sun, Shi-Ning, et el. (2023) Realizing symmetry-protected topological phases in a spin-1/2 chain with next-nearest-neighbor hopping on superconducting qubits; Physical Review A; Vol. 107; No. 3; Art. No. 032614; 10.1103/physreva.107.032614
• Peng, Ruojing and Gray, Johnnie, et el. (2023) Arithmetic circuit tensor networks, multivariable function representation, and high-dimensional integration; Physical Review Research; Vol. 5; No. 1; Art. No. 013156; 10.1103/physrevresearch.5.013156
• Zhang, Xing and Chan, Garnet Kin-Lic (2022) Differentiable quantum chemistry with PʏSCF for molecules and materials at the mean-field level and beyond; Journal of Chemical Physics; Vol. 157; No. 20; Art. No. 204801; 10.1063/5.0118200
• Tazhigulov, Ruslan N. and Sun, Shi-Ning, et el. (2022) Simulating Models of Challenging Correlated Molecules and Materials on the Sycamore Quantum Processor; PRX Quantum; Vol. 3; No. 4; Art. No. 040318; 10.1103/prxquantum.3.040318
• Zhai, Huanchen and Chan, Garnet Kin-Lic (2022) A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio density matrix renormalization group; Journal of Chemical Physics; Vol. 157; No. 16; Art. No. 164108; 10.1063/5.0107805
• Cui, Zhi-Hao and Zhai, Huanchen, et el. (2022) Systematic electronic structure in the cuprate parent state from quantum many-body simulations; Science; Vol. 377; No. 6611; 1192-1198; 10.1126/science.abm2295
• Larsson, Henrik R. and Zhai, Huanchen, et el. (2022) The Chromium Dimer: Closing a Chapter of Quantum Chemistry; Journal of the American Chemical Society; Vol. 144; No. 35; 15932-15937; PMCID PMC9460780; 10.1021/jacs.2c06357
• Niu, Daoheng and Haghshenas, Reza, et el. (2022) Holographic Simulation of Correlated Electrons on a Trapped-Ion Quantum Processor; PRX Quantum; Vol. 3; No. 3; Art. No. 030317; 10.1103/prxquantum.3.030317
• Chen, Dian-Teng and Helms, Phillip, et el. (2022) Using Hyperoptimized Tensor Networks and First-Principles Electronic Structure to Simulate the Experimental Properties of the Giant {Mn₈₄} Torus; Journal of Physical Chemistry Letters; Vol. 13; No. 10; 2365-2370; 10.1021/acs.jpclett.2c00354
• Faulstich, Fabian M. and Kim, Raehyun, et el. (2022) Pure State v-Representability of Density Matrix Embedding Theory; Journal of Chemical Theory and Computation; Vol. 18; No. 2; 851-864; 10.1021/acs.jctc.1c01061
• Larsson, Henrik R. and Zhai, Huanchen, et el. (2022) Matrix Product States with Large Sites; Journal of Chemical Theory and Computation; Vol. 18; No. 2; 749-762; 10.1021/acs.jctc.1c00957
• Haghshenas, Reza and Gray, Johnnie, et el. (2022) Variational Power of Quantum Circuit Tensor Networks; Physical Review X; Vol. 12; No. 1; Art. No. 011047; 10.1103/physrevx.12.011047
• Rubin, Nicholas C. and Gunst, Klaas, et el. (2021) The Fermionic Quantum Emulator; Quantum; Vol. 5; Art. No. 568; 10.22331/q-2021-10-27-568
• Peng, Ruojing and White, Alec F., et el. (2021) Conservation laws in coupled cluster dynamics at finite temperature; Journal of Chemical Physics; Vol. 155; No. 4; Art. No. 044103; 10.1063/5.0059257
• Ye, Erika and Chan, Garnet Kin-Lic (2021) Constructing tensor network influence functionals for general quantum dynamics; Journal of Chemical Physics; Vol. 155; No. 4; Art. No. 044104; 10.1063/5.0047260
• Zhai, Huanchen and Chan, Garnet Kin-Lic (2021) Low communication high performance ab initio density matrix renormalization group algorithms; Journal of Chemical Physics; Vol. 154; No. 22; Art. No. 224116; 10.1063/5.0050902
• Lee, Seunghoon and Zhai, Huanchen, et el. (2021) Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources; Journal of Chemical Theory and Computation; Vol. 17; No. 6; 3414-3425; 10.1021/acs.jctc.1c00205
• Motta, Mario and Ye, Erika, et el. (2021) Low rank representations for quantum simulation of electronic structure; npj Quantum Information; Vol. 7; Art. No. 83; 10.1038/s41534-021-00416-z
• Haghshenas, Reza and Cui, Zhi-Hao, et el. (2021) Numerical continuum tensor networks in two dimensions; Physical Review Research; Vol. 3; No. 2; Art. No. 023057; 10.1103/PhysRevResearch.3.023057
• Zhu, Tianyu and Chan, Garnet Kin-Lic (2021) Ab Initio Full Cell GW+DMFT for Correlated Materials; Physical Review X; Vol. 11; No. 2; Art. No. 021006; 10.1103/PhysRevX.11.021006
• Petrica, Gabriel and Zheng, Bo-Xiao, et el. (2021) Finite and infinite matrix product states for Gutzwiller projected mean-field wave functions; Physical Review B; Vol. 103; No. 12; Art. No. 125161; 10.1103/PhysRevB.103.125161
• Zhu, Tianyu and Chan, Garnet Kin-Lic (2021) All-Electron Gaussian-Based G₀W₀ for Valence and Core Excitation Energies of Periodic Systems; Journal of Chemical Theory and Computation; Vol. 17; No. 2; 727-741; 10.1021/acs.jctc.0c00704
• Sun, Shi-Ning and Motta, Mario, et el. (2021) Quantum Computation of Finite-Temperature Static and Dynamical Properties of Spin Systems Using Quantum Imaginary Time Evolution; PRX Quantum; Vol. 2; No. 1; Art. No. 010317; 10.1103/PRXQuantum.2.010317
• White, Alec F. and Gao, Yang, et el. (2020) A coupled cluster framework for electrons and phonons; Journal of Chemical Physics; Vol. 153; No. 22; Art. No. 224112; 10.1063/5.0033132
• Bauer, Bela and Bravyi, Sergey, et el. (2020) Quantum Algorithms for Quantum Chemistry and Quantum Materials Science; Chemical Reviews; Vol. 120; No. 22; 12685-12717; 10.1021/acs.chemrev.9b00829
• Cui, Zhi-Hao and Sun, Chong, et el. (2020) Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory; Physical Review Research; Vol. 2; No. 4; Art. No. 043259; 10.1103/PhysRevResearch.2.043259
• Eriksen, Janus J. and Anderson, Tyler A., et el. (2020) Ground State Electronic Energy of Benzene; Journal of Physical Chemistry Letters; Vol. 11; No. 20; 8922-8929; 10.1021/acs.jpclett.0c02621
• Helms, Phillip and Chan, Garnet Kin-Lic (2020) Dynamical Phase Transitions in a 2D Classical Nonequilibrium Model via 2D Tensor Networks; Physical Review Letters; Vol. 125; No. 14; Art. No. 140601; 10.1103/PhysRevLett.125.140601
• Sun, Qiming and Zhang, Xing, et el. (2020) Recent developments in the PySCF program package; Journal of Chemical Physics; Vol. 153; No. 2; Art. No. 024109; 10.1063/5.0006074
• Motta, Mario and Genovese, Claudio, et el. (2020) Ground-State Properties of the Hydrogen Chain: Dimerization, Insulator-to-Metal Transition, and Magnetic Phases; Physical Review X; Vol. 10; No. 3; Art. No. 031058; 10.1103/physrevx.10.031058
• Schurkus, Henry F. and Chan, Garnet Kin-Lic, et el. (2020) Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations; Journal of Chemical Physics; Vol. 152; No. 23; Art. No. 234115; 10.1063/1.5144696
• Pulkin, Artem and Chan, Garnet Kin-Lic (2020) First principles coupled cluster theory of the electronic spectrum of the transition metal dichalcogenides; Physical Review B; Vol. 101; No. 24; Art. No. 241113; 10.1103/PhysRevB.101.241113
• White, Alec F. and Chan, Garnet Kin-Lic (2020) Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems; Journal of Chemical Physics; Vol. 152; No. 22; Art. No. 224104; 10.1063/5.0009845
• Schurkus, Henry F. and Chen, Dianteng, et el. (2020) Exploring the magnetic properties of the largest single molecule magnets; Journal of Physical Chemistry Letters; Vol. 11; No. 10; 3789-3795; 10.1021/acs.jpclett.0c00020
• O'Rourke, Matthew J. and Chan, Garnet Kin-Lic (2020) A simplified and improved approach to tensor network operators in two dimensions; Physical Review B; Vol. 101; No. 20; Art. No. 205142; 10.1103/PhysRevB.101.205142
• Gao, Yang and Sun, Qiming, et el. (2020) Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory; Physical Review B; Vol. 101; No. 16; Art. No. 165138; 10.1103/PhysRevB.101.165138
• Ray, Ushnish and Chan, Garnet Kin-Lic (2020) Constructing Auxiliary Dynamics for Nonequilibrium Stationary States by Variance Minimization; Journal of Chemical Physics; Vol. 152; No. 10; Art. No. 104107; 10.1063/1.5143144
• Sun, Chong and Ray, Ushnish, et el. (2020) Finite temperature density matrix embedding theory; Physical Review B; Vol. 101; No. 7; Art. No. 075131; 10.1103/PhysRevB.101.075131
• Motta, Mario and Sun, Chong, et el. (2020) Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution; Nature Physics; Vol. 16; No. 2; 205-210; 10.1038/s41567-019-0704-4
• Zhu, Tianyu and Cui, Zhi-Hao, et el. (2020) Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory; Journal of Chemical Theory and Computation; Vol. 16; No. 1; 141-153; 10.1021/acs.jctc.9b00934
• Cui, Zhi-Hao and Zhu, Tianyu, et el. (2020) Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory; Journal of Chemical Theory and Computation; Vol. 16; No. 1; 119-129; 10.1021/acs.jctc.9b00933
• Williams, Kiel T. and Yao, Yuan, et el. (2020) Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians; Physical Review X; Vol. 10; No. 1; Art. No. 011041; 10.1103/PhysRevX.10.011041
• Evangelista, Francesco A. and Chan, Garnet Kin-Lic, et el. (2019) Exact parameterization of fermionic wave functions via unitary coupled cluster theory; Journal of Chemical Physics; Vol. 151; No. 24; Art. No. 244112; 10.1063/1.5133059
• White, Alec F. and Chan, Garnet Kin-Lic (2019) Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems; Journal of Chemical Theory and Computation; Vol. 15; No. 11; 6137-6153; 10.1021/acs.jctc.9b00750
• Cho, Daeheum and Rouxel, Jeremy R., et el. (2019) Stimulated X-ray Raman and Absorption Spectroscopy of Iron-Sulfur Dimers; Journal of Physical Chemistry Letters; Vol. 10; No. 21; 6664-6671; 10.1021/acs.jpclett.9b02414
• Li, Zhendong and Guo, Sheng, et el. (2019) Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations; Nature Chemistry; Vol. 11; No. 11; 1026-1033; 10.1038/s41557-019-0337-3
• Li, Zhendong and O'Rourke, Matthew J., et el. (2019) On the generalization of the exponential basis for tensor network representations of long-range interactions in two and three dimensions; Physical Review B; Vol. 100; No. 15; Art. No. 155121; 10.1103/PhysRevB.100.155121
• Zhu, Tianyu and Jiménez-Hoyos, Carlos A., et el. (2019) Coupled-cluster impurity solvers for dynamical mean-field theory; Physical Review B; Vol. 100; No. 11; Art. No. 115154; 10.1103/PhysRevB.100.115154
• Wu, Xiaojie and Cui, Zhi-Hao, et el. (2019) Projected density matrix embedding theory with applications to the two-dimensional Hubbard model; Journal of Chemical Physics; Vol. 151; No. 6; Art. No. 064108; 10.1063/1.5108818
• Haghshenas, Reza and O'Rourke, Matthew J., et el. (2019) Conversion of projected entangled pair states into a canonical form; Physical Review B; Vol. 100; No. 5; Art. No. 054404; 10.1103/PhysRevB.100.054404
• Helms, Phillip and Ray, Ushnish, et el. (2019) Dynamical phase behavior of the single- and multi-lane asymmetric simple exclusion process via matrix product states; Physical Review E; Vol. 100; No. 2; Art. No. 022101; 10.1103/PhysRevE.100.022101
• Motta, Mario and Zhang, Shiwei, et el. (2019) Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure; Physical Review B; Vol. 100; No. 4; Art. No. 045127; 10.1103/PhysRevB.100.045127
• Motta, Mario and Shee, James, et el. (2019) Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition; Journal of Chemical Theory and Computation; Vol. 15; No. 6; 3510-3521; 10.1021/acs.jctc.8b00996
• Li, Zhendong and Li, Junhao, et el. (2019) The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations; Journal of Chemical Physics; Vol. 150; No. 2; Art. No. 024302; 10.1063/1.5063376
• O'Rourke, Matthew J. and Li, Zhendong, et el. (2018) Efficient representation of long-range interactions in tensor network algorithms; Physical Review B; Vol. 98; No. 20; Art. No. 205127; 10.1103/PhysRevB.98.205127
• White, Alec F. and Chan, Garnet Kin-Lic (2018) A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature; Journal of Chemical Theory and Computation; Vol. 14; No. 11; 5690-5700; 10.1021/acs.jctc.8b00773
• Ren, Jiajun and Shuai, Zhigang, et el. (2018) Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature; Journal of Chemical Theory and Computation; Vol. 14; No. 10; 5027-5039; 10.1021/acs.jctc.8b00628
• Guo, Sheng and Li, Zhendong, et el. (2018) A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces; Journal of Chemical Theory and Computation; Vol. 14; No. 8; 4063-4071; 10.1021/acs.jctc.8b00273
• Guo, Sheng and Li, Zhendong, et el. (2018) An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces; Journal of Chemical Physics; Vol. 148; No. 22; Art. No. 221104; 10.1063/1.5031140
• Kretchmer, Joshua S. and Chan, Garnet Kin-Lic (2018) The Fate of Atomic Spin in Atomic Scattering Off Surfaces; Journal of Physical Chemistry Letters; Vol. 9; No. 11; 2863-2868; 10.1021/acs.jpclett.8b00932
• Ray, Ushnish and Chan, Garnet Kin-Lic, et el. (2018) Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics; Physical Review Letters; Vol. 120; No. 21; Art. No. 210602; 10.1103/PhysRevLett.120.210602
• Sayfutyarova, Elvira R. and Chan, Garnet Kin-Lic (2018) Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group; Journal of Chemical Physics; Vol. 148; No. 18; Art. No. 184103; 10.1063/1.5020079
• Ray, Ushnish and Chan, Garnet Kin-Lic, et el. (2018) Importance sampling large deviations in nonequilibrium steady states. I.; Journal of Chemical Physics; Vol. 148; No. 12; Art. No. 124120; 10.1063/1.5003151
• Kivlichan, Ian D. and McClean, Jarrod, et el. (2018) Quantum Simulation of Electronic Structure with Linear Depth and Connectivity; Physical Review Letters; Vol. 120; No. 11; Art. No. 110501; 10.1103/PhysRevLett.120.110501
• Kretchmer, Joshua S. and Chan, Garnet Kin-Lic (2018) A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics; Journal of Chemical Physics; Vol. 148; No. 5; Art. No. 054108; 10.1063/1.5012766
• Mardirossian, Narbe and McClain, James D., et el. (2018) Lowering of the complexity of quantum chemistry methods by choice of representation; Journal of Chemical Physics; Vol. 148; No. 4; Art. No. 044106; 10.1063/1.5007779
• Sun, Qiming and Berkelbach, Timothy C., et el. (2018) The Python-based Simulations of Chemistry Framework (PySCF); Wiley Interdisciplinary Reviews: Computational Molecular Science; Vol. 8; No. 1; Art. No. e1340; 10.1002/wcms.1340
• Babbush, Ryan and Wiebe, Nathan, et el. (2018) Low-Depth Quantum Simulation of Materials; Physical Review X; Vol. 8; No. 1; Art. No. 011044; 10.1103/PhysRevX.8.011044
• Zheng, Bo-Xiao and Chung, Chia-Min, et el. (2017) Stripe order in the underdoped region of the two-dimensional Hubbard model; Science; Vol. 358; No. 6367; 1155-1160; 10.1126/science.aam7127
• Ronca, Enrico and Li, Zhendong, et el. (2017) Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians; Journal of Chemical Theory and Computation; Vol. 13; No. 11; 5560-5571; 10.1021/acs.jctc.7b00682
• Sun, Qiming and Berkelbach, Timothy C., et el. (2017) Gaussian and plane-wave mixed density fitting for periodic systems; Journal of Chemical Physics; Vol. 147; No. 16; Art. No. 164119; 10.1063/1.4998644
• Sayfutyarova, Elvira R. and Sun, Qiming, et el. (2017) Automated construction of molecular active spaces from atomic valence orbitals; Journal of Chemical Theory and Computation; Vol. 13; No. 9; 4063-4078; 10.1021/acs.jctc.7b00128
• Sun, Qiming and Yang, Jun, et el. (2017) A general second order complete active space self-consistent-field solver for large-scale systems; Chemical Physics Letters; Vol. 683; 291-299; 10.1016/j.cplett.2017.03.004
• Motta, Mario and Ceperley, David M., et el. (2017) 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; Physical Review X; Vol. 7; No. 3; Art. No. 031059; 10.1103/PhysRevX.7.031059
• Sokolov, Alexander Yu. and Guo, Sheng, et el. (2017) 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 of Chemical Physics; Vol. 146; No. 24; Art. No. 244102; 10.1063/1.4986975
• Li, Zhendong and Chan, Garnet Kin-Lic (2017) Spin-projected matrix product states (SP-MPS): a versatile tool for strongly correlated systems; Journal of Chemical Theory and Computation; Vol. 13; No. 6; 2681-2695; 10.1021/acs.jctc.7b00270
• McClain, James and Sun, Qiming, et el. (2017) Gaussian-based coupled-cluster theory for the ground state and band structure of solids; Journal of Chemical Theory and Computation; Vol. 13; No. 3; 1209-1218; 10.1021/acs.jctc.7b00049
• Zheng, Bo-Xiao and Kretchmer, Joshua S., et el. (2017) Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver; Physical Review B; Vol. 95; No. 4; Art. No. 045103; 10.1103/PhysRevB.95.045103
• Sun, Qiming and Chan, Garnet Kin-Lic (2016) Quantum Embedding Theories; Accounts of Chemical Research; Vol. 49; No. 12; 2705-2712; 10.1021/acs.accounts.6b00356
• Booth, George H. and Tsatsoulis, Theodoros, et el. (2016) From plane waves to local Gaussians for the simulation of correlated periodic systems; Journal of Chemical Physics; Vol. 145; No. 8; Art. No. 084111; 10.1063/1.4961301
• Sandhoefer, Barbara and Chan, Garnet Kin-Lic (2016) Density matrix embedding theory for interacting electron-phonon systems; Physical Review B; Vol. 94; No. 8; Art. No. 085115; 10.1103/PhysRevB.94.085115
• Chan, Garnet Kin-Lic and Keselman, Anna, et el. (2016) Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms; Journal of Chemical Physics; Vol. 145; No. 1; Art. No. 014102; 10.1063/1.4955108
• Sayfutyarova, Elvira R. and Chan, Garnet Kin-Lic (2016) A state interaction spin-orbit coupling density matrix renormalization group method; Journal of Chemical Physics; Vol. 144; No. 23; Art. No. 234301; 10.1063/1.4953445
• McClain, James and Lischner, Johannes, et el. (2016) Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the GW and related approximations; Physical Review B; Vol. 93; No. 23; Art. No. 235139; 10.1103/PhysRevB.93.235139
• Wouters, Sebastian and Jiménez-Hoyos, Carlos A., et el. (2016) A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry; Journal of Chemical Theory and Computation; Vol. 12; No. 6; 2706-2719; 10.1021/acs.jctc.6b00316
• Roemelt, Michael and Guo, Sheng, et el. (2016) A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions; Journal of Chemical Physics; Vol. 144; No. 20; Art. No. 204113; 10.1063/1.4950757
• Guo, Sheng and Watson, Mark A., et el. (2016) 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 of Chemical Theory and Computation; Vol. 12; No. 4; 1583-1591; 10.1021/acs.jctc.5b01225
• Li, Zhendong and Chan, Garnet Kin-Lic (2016) Hilbert space renormalization for the many-electron problem; Journal of Chemical Physics; Vol. 144; No. 8; Art. No. 084103; 10.1063/1.4942174
• Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2016) A time-dependent formulation of multi-reference perturbation theory; Journal of Chemical Physics; Vol. 144; No. 6; Art. No. 064102; 10.1063/1.4941606
• Watson, Thomas J. and Chan, Garnet Kin-Lic (2016) Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians; Journal of Chemical Theory and Computation; Vol. 12; No. 2; 512-522; 10.1021/acs.jctc.5b00138
• Zheng, Bo-Xiao and Chan, Garnet Kin-Lic (2016) Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory; Physical Review B; Vol. 93; No. 3; Art. No. 035126; 10.1103/PhysRevB.93.035126
• LeBlanc, J. P. F. and Antipov, Andrey E., et el. (2015) Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms; Physical Review X; Vol. 5; No. 4; Art. No. 041041; 10.1103/PhysRevX.5.041041
• Hu, Weifeng and Chan, Garnet Kin-Lic (2015) Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes; Journal of Chemical Theory and Computation; Vol. 11; No. 7; 3000-3009; 10.1021/acs.jctc.5b00174
• Booth, George H. and Chan, Garnet Kin-Lic (2015) Spectral functions of strongly correlated extended systems via an exact quantum embedding; Physical Review B; Vol. 91; No. 15; Art. No. 155107; 10.1103/PhysRevB.91.155107
• Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2015) A transformed framework for dynamic correlation in multireference problems; Journal of Chemical Physics; Vol. 142; No. 12; Art. No. 124107; 10.1063/1.4916315
• Olivares-Amaya, Roberto and Hu, Weifeng, et el. (2015) The ab-initio density matrix renormalization group in practice; Journal of Chemical Physics; Vol. 142; No. 3; Art. No. 034102; 10.1063/1.4905329
• Shao, Yihan and Gan, Zhengting, et el. (2015) Advances in molecular quantum chemistry contained in the Q-Chem 4 program package; Molecular Physics; Vol. 113; No. 2; 184-215; 10.1080/00268976.2014.952696
• van Aggelen, H. and Chan, G. K.-L. (2015) Single-particle energies and density of states in density functional theory; Molecular Physics; Vol. 113; No. 13-14; 2018-2025; 10.1080/00268976.2015.1036147
• Sharma, Sandeep and Sivalingam, Kantharuban, et el. (2014) Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics; Nature Chemistry; Vol. 6; No. 10; 927-933; 10.1038/nchem.2041
• Sharma, Sandeep and Chan, Garnet Kin-Lic (2014) Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states; Journal of Chemical Physics; Vol. 141; No. 11; Art. No. 111101; 10.1063/1.4895977
• Sun, Qiming and Chan, Garnet Kin-Lic (2014) Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries; Journal of Chemical Theory and Computation; Vol. 10; No. 9; 3784-3790; 10.1021/ct500512f
• Yang, Jun and Hu, Weifeng, et el. (2014) Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy; Science; Vol. 345; No. 6197; 640-643; 10.1126/science.1254419
• Wouters, Sebastian and Verstichel, Brecht, et el. (2014) Projector quantum Monte Carlo with matrix product states; Physical Review B; Vol. 90; No. 4; Art. No. 045104; 10.1103/PhysRevB.90.045104
• Chen, Qiaoni and Booth, George H., et el. (2014) Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model; Physical Review B; Vol. 89; No. 16; Art. No. 165134; 10.1103/PhysRevB.89.165134
• Sharma, Sandeep and Yanai, Takeshi, et el. (2014) Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer; Journal of Chemical Physics; Vol. 140; No. 10; Art. No. 104112; 10.1063/1.4867383
• Nakatani, Naoki and Wouters, Sebastian, et el. (2014) Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states; Journal of Chemical Physics; Vol. 140; No. 2; Art. No. 024108; 10.1063/1.4860375
• Clark, Bryan K. and Kinder, Jesse M., et el. (2013) Striped Spin Liquid Crystal Ground State Instability of Kagome Antiferromagnets; Physical Review Letters; Vol. 111; No. 18; Art. No. 187205; 10.1103/PhysRevLett.111.187205
• Wouters, Sebastian and Nakatani, Naoki, et el. (2013) Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods; Physical Review B; Vol. 88; No. 7; Art. No. 075122; 10.1103/PhysRevB.88.075122
• Kurashige, Yuki and Chan, Garnet Kin-Lic, et el. (2013) Entangled quantum electronic wavefunctions of the Mn_4CaO_5 cluster in photosystem II; Nature Chemistry; Vol. 5; No. 8; 660-666; 10.1038/nchem.1677
• Nakatani, Naoki and Chan, Garnet Kin-Lic (2013) Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm; Journal of Chemical Physics; Vol. 138; No. 13; Art. No. 134113; 10.1063/1.4798639
• Knizia, Gerald and Chan, Garnet Kin-Lic (2013) Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory; Journal of Chemical Theory and Computation; Vol. 9; No. 3; 1428-1432; 10.1021/ct301044e
• Schütz, Martin and Yang, Jun, et el. (2013) The orbital-specific virtual local triples correction: OSV-L(T); Journal of Chemical Physics; Vol. 138; No. 5; Art. No. 054109; 10.1063/1.4789415
• Booth, George H. and Chan, Garnet Kin-Lic (2012) Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo; Journal of Chemical Physics; Vol. 137; No. 19; Art. No. 191102; 10.1063/1.4766327
• Watson, Mark A. and Chan, Garnet Kin-Lic (2012) Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment; Journal of Chemical Theory and Computation; Vol. 8; No. 11; 4013-4018; 10.1021/ct300591z
• Knizia, Gerald and Chan, Garnet Kin-Lic (2012) Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory; Physical Review Letters; Vol. 109; No. 18; Art. No. 186404; 10.1103/PhysRevLett.109.186404
• Chan, Garnet Kin-Lic (2012) Low entanglement wavefunctions; Wiley Interdisciplinary Reviews: Computational Molecular Science; Vol. 2; No. 6; 907-920; 10.1002/wcms.1095
• Zgid, Dominika and Gull, Emanuel, et el. (2012) Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory; Physical Review B; Vol. 86; No. 16; Art. No. 165128; 10.1103/PhysRevB.86.165128
• Neuscamman, Eric and Chan, Garnet Kin-Lic (2012) Correlator product state study of molecular magnetism in the giant Keplerate Mo₇₂Fe₃₀; Physical Review B; Vol. 86; No. 6; Art. No. 064402; 10.1103/PhysRevB.86.064402
• Yanai, Takeshi and Kurashige, Yuki, et el. (2012) Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition; Physical Chemistry Chemical Physics; Vol. 14; No. 21; 7809-7820; 10.1039/C2CP23767A
• Yang, Jun and Chan, Garnet Kin-Lic, et el. (2012) The orbital-specific-virtual local coupled cluster singles and doubles method; Journal of Chemical Physics; Vol. 136; No. 14; Art. No. 144105; 10.1063/1.3696963
• Kurashige, Yuki and Yang, Jun, et el. (2012) Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory; Journal of Chemical Physics; Vol. 136; No. 12; Art. No. 124106; 10.1063/1.3696962
• Sharma, Sandeep and Chan, Garnet Kin-Lic (2012) Spin-adapted density matrix renormalization group algorithms for quantum chemistry; Journal of Chemical Physics; Vol. 136; No. 12; Art. No. 124121; 10.1063/1.3695642
• Neuscamman, Eric and Umrigar, C. J., et el. (2012) Optimizing large parameter sets in variational quantum Monte Carlo; Physical Review B; Vol. 85; No. 4; Art. No. 045103; 10.1103/PhysRevB.85.045103
• Hachmann, Johannes and Frazier, Brenda A., et el. (2011) A Theoretical Study of the 3d-M(smif)_2 Complexes: Structure, Magnetism, and Oxidation States; ChemPhysChem; Vol. 12; No. 17; 3236-3244; 10.1002/cphc.201100286
• Neuscamman, Eric and Changlani, Hitesh, et el. (2011) Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions; Physical Review B; Vol. 84; No. 20; Art No. 205132; 10.1103/PhysRevB.84.205132
• Kinder, Jesse M. and Chan, Garnet Kin-Lic, et el. (2011) Uniform peak optical conductivity in single-walled carbon nanotubes; Physical Review B; Vol. 84; No. 12; Art. No. 125428; 10.1103/PhysRevB.84.125428
• Tam, Eugenia S. and Parks, Joshua J., et el. (2011) Single-Molecule Conductance of Pyridine-Terminated Dithienylethene Switch Molecules; ACS Nano; Vol. 5; No. 6; 5115-5123; 10.1021/nn201199b
• Chan, Garnet Kin-Lic and Sharma, Sandeep (2011) The Density Matrix Renormalization Group in Quantum Chemistry; Annual Review of Physical Chemistry; Vol. 62; 465-481; 10.1146/annurev-physchem-032210-103338
• Zgid, Dominika and Chan, Garnet Kin-Lic (2011) Dynamical mean-field theory from a quantum chemical perspective; Journal of Chemical Physics; Vol. 134; No. 9; Art. No. 094115; 10.1063/1.3556707
• Yang, Jun and Kurashige, Yuki, et el. (2011) Tensor factorizations of local second-order Møller–Plesset theory; Journal of Chemical Physics; Vol. 134; No. 4; Art. No. 044123; 10.1063/1.3528935
• Joh, Daniel Y. and Herman, Lihong H., et el. (2011) On-Chip Rayleigh Imaging and Spectroscopy of Carbon Nanotubes; Nano Letters; Vol. 11; No. 1; 1-7; 10.1021/nl1012568
• Joh, Daniel Y. and Kinder, Jesse, et el. (2011) Single-walled carbon nanotubes as excitonic optical wires; Nature Nanotechnology; Vol. 6; No. 1; 51-56; 10.1038/nnano.2010.248
• Parks, J. J. and Champagne, A. R., et el. (2010) Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect; Science; Vol. 328; No. 5984; 1370-1373; 10.1126/science.1186874
• Neuscamman, Eric and Yanai, Takeshi, et el. (2010) Strongly contracted canonical transformation theory; Journal of Chemical Physics; Vol. 132; No. 2; Art. No. 024106; 10.1063/1.3274822
• Yanai, Takeshi and Kurashige, Yuki, et el. (2010) Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory; Journal of Chemical Physics; Vol. 132; No. 2; Art. No. 024105; 10.1063/1.3275806
• Neuscamman, Eric and Yanai, Takeshi, et el. (2010) A review of canonical transformation theory; International Reviews in Physical Chemistry; Vol. 29; No. 2; 231-271; 10.1080/01442351003620540
• Changlani, Hitesh J. and Kinder, Jesse M., et el. (2009) Approximating strongly correlated wave functions with correlator product states; Physical Review B; Vol. 80; No. 24; Art. No. 245116; 10.1103/PhysRevB.80.245116
• Yanai, Takeshi and Kurashige, Yuki, et el. (2009) Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations; International Journal of Quantum Chemistry; Vol. 109; No. 10; 2178-2190; 10.1002/qua.22099
• Zgid, Dominika and Ghosh, Debashree, et el. (2009) A study of cumulant approximations to n-electron valence multireference perturbation theory; Journal of Chemical Physics; Vol. 130; No. 19; Art. No. 194107; 10.1063/1.3132922
• Dorando, Jonathan J. and Hachmann, Johannes, et el. (2009) Analytic response theory for the density matrix renormalization group; Journal of Chemical Physics; Vol. 130; No. 18; Art. No. 184111; 10.1063/1.3121422
• Kinder, Jesse M. and Dorando, Jonathan J., et el. (2009) Perfect Reflection of Chiral Fermions in Gated Graphene Nanoribbons; Nano Letters; Vol. 9; No. 5; 1980-1983; 10.1021/nl900227e
• Neuscamman, Eric and Yanai, Takeshi, et el. (2009) Quadratic canonical transformation theory and higher order density matrices; Journal of Chemical Physics; Vol. 130; No. 12; Art. No. 124102; 10.1063/1.3086932
• Chan, Garnet Kin-Lic (2008) Density matrix renormalisation group Lagrangians; Physical Chemistry Chemical Physics; Vol. 10; No. 23; 3454-3459; 10.1039/B805292C
• Ghosh, Debashree and Hachmann, Johannes, et el. (2008) Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene; Journal of Chemical Physics; Vol. 128; No. 14; Art. No. 144117; 10.1063/1.2883976
• Wang, Haitao and Chan, Garnet Kin-Lic (2007) Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory; Physical Review B; Vol. 76; No. 19; Art. No. 193310; 10.1103/PhysRevB.76.193310
• Hachmann, Johannes and Dorando, Jonathan J., et el. (2007) The radical character of the acenes: A density matrix renormalization group study; Journal of Chemical Physics; Vol. 127; No. 13; Art. No. 134309; 10.1063/1.2768362
• Yanai, Takeshi and Chan, Garnet Kin-Lic (2007) Canonical transformation theory from extended normal ordering; Journal of Chemical Physics; Vol. 127; No. 10; Art. No. 104107; 10.1063/1.2761870
• Dorando, Jonathan J. and Hachmann, Johannes, et el. (2007) Targeted excited state algorithms; Journal of Chemical Physics; Vol. 127; No. 8; Art. No. 084109; 10.1063/1.2768360
• Hachmann, Johannes and Cardoen, Wim, et el. (2006) Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group; Journal of Chemical Physics; Vol. 125; No. 14; Art. No. 144101; 10.1063/1.2345196
• Yanai, Takeshi and Chan, Garnet Kin-Lic (2006) Canonical transformation theory for multireference problems; Journal of Chemical Physics; Vol. 124; No. 19; Art. No. 194106; 10.1063/1.2196410
• Hino, Osamu and Kinoshita, Tomoko, et el. (2006) Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone; Journal of Chemical Physics; Vol. 124; No. 11; Art. No. 114311; 10.1063/1.2180775
• Chan, Garnet Kin-Lic and Finken, Reimar (2005) Time-Dependent Density Functional Theory of Classical Fluids; Physical Review Letters; Vol. 94; No. 18; Art. No. 183001; 10.1103/PhysRevLett.94.183001
• Chan, Garnet Kin-Lic and Van Voorhis, Troy (2005) Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes; Journal of Chemical Physics; Vol. 122; No. 20; 204101; 10.1063/1.1899124
• Galek, Peter T. A. and Handy, Nicholas C., et el. (2005) Hartree–Fock orbitals which obey the nuclear cusp condition; Chemical Physics Letters; Vol. 404; No. 1-3; 156-163; 10.1016/j.cplett.2005.01.071
• Chan, Garnet Kin-Lic and Kállay, Mihály, et el. (2004) State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve; Journal of Chemical Physics; Vol. 121; No. 13; 6110-6116; 10.1063/1.1783212
• Hachmann, Johannes and Galek, Peter T. A., et el. (2004) The nodes of Hartree–Fock wavefunctions and their orbitals; Chemical Physics Letters; Vol. 392; No. 1-3; 55-61; 10.1016/j.cplett.2004.04.070
• Chan, Garnet Kin-Lic (2004) An algorithm for large scale density matrix renormalization group calculations; Journal of Chemical Physics; Vol. 120; No. 7; 3172-3178; 10.1063/1.1638734
• Chan, Garnet Kin-Lic and Head-Gordon, Martin (2003) Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water; Journal of Chemical Physics; Vol. 118; No. 19; 8551-8554; 10.1063/1.1574318
• Chan, Garnet Kin-Lic and Ayers, Paul W., et el. (2002) On the Distribution of Eigenvalues of Grand Canonical Density Matrices; Journal of Statistical Physics; Vol. 109; No. 1/2; 289-299; 10.1023/A:1019999930923
• Chan, Garnet Kin-Lic and Head-Gordon, Martin (2002) Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group; Journal of Chemical Physics; Vol. 116; No. 11; 4462-4476; 10.1063/1.1449459
• Chan, Garnet Kin-Lic and Cohen, Aron J., et el. (2001) Thomas–Fermi–Dirac–von Weizsäcker models in finite systems; Journal of Chemical Physics; Vol. 114; No. 2; 631-638; 10.1063/1.1321308
• Chan, Garnet Kin-Lic and Handy, Nicholas C. (2000) An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals; Journal of Chemical Physics; Vol. 112; No. 13; 5639-5653; 10.1063/1.481139
• Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory; Physical Review A; Vol. 59; No. 4; 2670-2679; 10.1103/PhysRevA.59.2670
• Chan, Garnet Kin-Lic and Handy, Nicholas C. (1999) Optimized Lieb-Oxford bound for the exchange-correlation energy; Physical Review A; Vol. 59; No. 4; 3075-3077; 10.1103/PhysRevA.59.3075
• Chan, Garnet Kin-Lic (1999) A fresh look at ensembles: Derivative discontinuities in density functional theory; Journal of Chemical Physics; Vol. 110; No. 10; 4710-4723; 10.1063/1.478357
• Chan, Garnet Kin-Lic and Handy, Nicholas C. (1998) A new chemical concept: Shape chemical potentials; Journal of Chemical Physics; Vol. 109; No. 15; 6287-6295; 10.1063/1.477270
• Chan, Garnet K-L. and Tozer, David J., et el. (1997) Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory; Journal of Chemical Physics; Vol. 107; No. 5; 1536-1543; 10.1063/1.474506
• Chan, Garnet K-L. and Handy, Nicholas C. (1996) C_8H_8: a density functional theory study of molecular geometries introducing the localised bond density; Journal of the Chemical Society, Faraday Transactions; Vol. 92; No. 17; 3015-3021; 10.1039/FT9969203015