[ { "id": "authors:s2rx7-1aa58", "collection": "authors", "collection_id": "s2rx7-1aa58", "cite_using_url": "https://authors.library.caltech.edu/records/s2rx7-1aa58", "type": "article", "title": "General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation", "author": [ { "family_name": "Li", "given_name": "Chenghan", "orcid": "0000-0001-6095-9318", "clpid": "Li-Chenghan" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires only one quantum calculation for each molecular dynamics step in contrast to multiple energy evaluations that would be needed when interpolating the ground-state energies. We demonstrate the correctness and applicability of the technique by computing alchemical free energy changes of gas-phase molecules, with both nuclear and electron creation/annihilation. We also show an initial application to first-principles pKa calculation for solvated molecules where we quantum mechanically annihilate a bonded proton.", "doi": "10.1021/acs.jctc.5c00682", "issn": "1549-9618", "publisher": "American Chemical Society", "publication": "Journal of Chemical Theory and Computation", "publication_date": "2025-07-08", "series_number": "13", "volume": "21", "issue": "13", "pages": "6644-6652" }, { "id": "authors:e0xxc-0k588", "collection": "authors", "collection_id": "e0xxc-0k588", "cite_using_url": "https://authors.library.caltech.edu/records/e0xxc-0k588", "type": "article", "title": "Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework", "author": [ { "family_name": "Suman", "given_name": "Divya", "orcid": "0009-0009-1483-8959" }, { "family_name": "Nigam", "given_name": "Jigyasa", "orcid": "0000-0001-6857-4332" }, { "family_name": "Saade", "given_name": "Sandra", "orcid": "0009-0008-6163-0758" }, { "family_name": "Pegolo", "given_name": "Paolo", "orcid": "0000-0003-1491-8229" }, { "family_name": "T\u00fcrk", "given_name": "Hanna" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" }, { "family_name": "Ceriotti", "given_name": "Michele", "orcid": "0000-0003-2571-2832", "clpid": "Ceriotti-Michele" } ], "abstract": "

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities directly from compositions and geometries of atomic configurations. With the emergence of ML approaches to predict the \"ingredients\" of a QM calculation, such as the ground-state charge density or the effective single-particle Hamiltonian, it has become possible to obtain multiple properties through analytical physics-based operations on these intermediate ML predictions. We present a framework that seamlessly integrates the prediction of an effective electronic Hamiltonian, for both molecular and condensed-phase systems, with PySCFAD, a differentiable QM workflow. This integration facilitates training models indirectly against functions of the Hamiltonian, such as electronic energy levels, dipole moments, polarizability, etc. We then use this framework to explore various possible choices within the design space of hybrid ML/QM models, examining the influence of incorporating multiple targets on model performance and learning a reduced-basis ML Hamiltonian that can reproduce targets computed on a much larger basis. Our benchmarks evaluate the accuracy and transferability of these hybrid models, compare them against predictions of atomic properties from their surrogate models, and provide indications to guide the design of the interface between the ML and QM components of the model.

", "doi": "10.1021/acs.jctc.5c00522", "issn": "1549-9618", "publisher": "American Chemical Society", "publication": "Journal of Chemical Theory and Computation", "publication_date": "2025-07-08", "series_number": "13", "volume": "21", "issue": "13", "pages": "6505-6516" }, { "id": "authors:dpbwm-sv012", "collection": "authors", "collection_id": "dpbwm-sv012", "cite_using_url": "https://authors.library.caltech.edu/records/dpbwm-sv012", "type": "article", "title": "Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals", "author": [ { "family_name": "Liang", "given_name": "Yu Hsuan", "orcid": "0000-0002-3836-6628" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" }, { "family_name": "Berkelbach", "given_name": "Timothy C.", "orcid": "0000-0002-7445-2136" }, { "family_name": "Ye", "given_name": "Hong-Zhou", "orcid": "0000-0002-3714-2753" } ], "abstract": "We present an efficient implementation of the direct random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With recommended loose, normal, and tight parameter settings, DLPNO-RPA achieves approximately 99.7-99.95% accuracy in the total correlation energy compared to a canonical implementation, enabling highly accurate reaction energies and potential energy surfaces to be computed while substantially reducing computational costs. As an application, we demonstrate the capability of DLPNO-RPA to efficiently calculate basis set-converged binding energies for a set of large molecules, with results showing excellent agreement with high-level reference data from both coupled cluster and diffusion Monte Carlo. This development paves the way for the routine use of RPA-based methods in molecular quantum chemistry.", "doi": "10.1021/acs.jctc.4c01540", "issn": "1549-9618", "publisher": "American Chemical Society", "publication": "Journal of Chemical Theory and Computation", "publication_date": "2025-03-25", "series_number": "6", "volume": "21", "issue": "6", "pages": "2918-2927" }, { "id": "authors:ex148-a0121", "collection": "authors", "collection_id": "ex148-a0121", "cite_using_url": "https://authors.library.caltech.edu/records/ex148-a0121", "type": "article", "title": "Ab initio quantum many-body description of superconducting trends in the cuprates", "author": [ { "family_name": "Cui", "given_name": "Zhi-Hao", "orcid": "0000-0002-7389-4063", "clpid": "Cui-Zhi-Hao" }, { "family_name": "Yang", "given_name": "Junjie", "orcid": "0000-0002-6726-6538", "clpid": "Yang-Junjie" }, { "family_name": "T\u00f6lle", "given_name": "Johannes", "orcid": "0000-0002-2414-7758", "clpid": "T\u00f6lle-Johannes" }, { "family_name": "Ye", "given_name": "Hong-Zhou", "orcid": "0000-0002-3714-2753" }, { "family_name": "Yuan", "given_name": "Shunyue", "orcid": "0000-0003-2312-8667", "clpid": "Yuan-Shunyue" }, { "family_name": "Zhai", "given_name": "Huanchen", "orcid": "0000-0003-0086-0388", "clpid": "Zhai-Huanchen" }, { "family_name": "Park", "given_name": "Gunhee", "orcid": "0000-0002-2818-488X", "clpid": "Park-Gunhee" }, { "family_name": "Kim", "given_name": "Raehyun", "orcid": "0000-0002-0053-0330" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Lin", "given_name": "Lin", "orcid": "0000-0001-6860-9566" }, { "family_name": "Berkelbach", "given_name": "Timothy C.", "orcid": "0000-0002-7445-2136" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "

Using a systematic ab initio quantum many-body approach that goes beyond low-energy models, we directly compute the superconducting pairing order and estimate the pairing gap of several doped cuprate materials and structures within a purely electronic picture. We find that we can correctly capture two well-known trends: the pressure effect, where the pairing order and gap increase with intra-layer pressure, and the layer effect, where the pairing order and gap vary with the number of copper-oxygen layers. From these calculations, we observe that the strength of superexchange and the covalency at optimal doping are the best descriptors for these trends. Our microscopic analysis further identifies that strong short-range spin fluctuations and multi-orbital charge fluctuations drive the development of the pairing order. Our work illustrates the possibility of a material-specific ab initio understanding of unconventional high-temperature superconducting materials.

", "doi": "10.1038/s41467-025-56883-x", "pmcid": "PMC11845485", "issn": "2041-1723", "publisher": "Nature Publishing Group", "publication": "Nature Communications", "publication_date": "2025-02-21", "series_number": "1", "volume": "16", "issue": "1", "pages": "1845" }, { "id": "authors:nwt9h-nr791", "collection": "authors", "collection_id": "nwt9h-nr791", "cite_using_url": "https://authors.library.caltech.edu/records/nwt9h-nr791", "type": "article", "title": "Performant automatic differentiation of local coupled cluster theories: Response properties and ab\u00a0initio molecular dynamics", "author": [ { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Li", "given_name": "Chenghan", "orcid": "0000-0001-6095-9318", "clpid": "Li-Chenghan" }, { "family_name": "Ye", "given_name": "Hong-Zhou", "orcid": "0000-0002-3714-2753", "clpid": "Ye-Hong-Zhou" }, { "family_name": "Berkelbach", "given_name": "Timothy C.", "orcid": "0000-0002-7445-2136", "clpid": "Berkelbach-Timothy-C" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "
\n\n\n

In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for enhanced performance, which enables the calculation of first-order static response properties on medium-sized molecular systems using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. We evaluate the accuracy of our method by benchmarking it against the canonical CCSD(T) reference for nuclear gradients, dipole moments, and geometry optimizations. In addition, we demonstrate the possibility of property calculations for chemically interesting systems through the computation of bond orders and Mössbauer spectroscopy parameters for a [NiFe]-hydrogenase active site model, along with the simulation of infrared spectra via ab initio LNO-CC molecular dynamics for a protonated water hexamer.

\n\n
", "doi": "10.1063/5.0212274", "issn": "0021-9606", "publisher": "American Institute of Physics", "publication": "The Journal of Chemical Physics", "publication_date": "2024-07-07", "series_number": "1", "volume": "161", "issue": "1", "pages": "014109" }, { "id": "authors:3x3jc-hbv82", "collection": "authors", "collection_id": "3x3jc-hbv82", "cite_using_url": "https://authors.library.caltech.edu/records/3x3jc-hbv82", "type": "article", "title": "Fermionic Reduced Density Low-Rank Matrix Completion, Noise Filtering, and Measurement Reduction in Quantum Simulations", "author": [ { "family_name": "Peng", "given_name": "Linqing", "orcid": "0000-0001-5682-2407", "clpid": "Peng-Linqing" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "

Fermionic reduced density matrices summarize the key observables in Fermionic systems. In electronic systems, the two-particle reduced density matrix (2-RDM) is sufficient to determine the energy and most physical observables of interest. Here, we consider the possibility of using matrix completion to reconstruct the two-particle reduced density matrix to chemical accuracy from partial information. We consider the case of noiseless matrix completion, where the partial information corresponds to a subset of the 2-RDM elements, as well as noisy completion, where the partial information corresponds to both a subset of elements and statistical noise in their values. Through experiments on a set of 24 molecular systems, we find that 2-RDM can be efficiently reconstructed from a reduced amount of information. In the case of noisy completion, this results in a multiple orders of magnitude reduction in the number of measurements needed to determine the 2-RDM with chemical accuracy. These techniques can be readily applied to both classical and quantum algorithms for quantum simulations.

", "doi": "10.1021/acs.jctc.3c00851", "pmcid": "PMC10753808", "issn": "1549-9618", "publisher": "American Chemical Society", "publication": "Journal of Chemical Theory and Computation", "publication_date": "2023-12-26" }, { "id": "authors:e6aeh-yg504", "collection": "authors", "collection_id": "e6aeh-yg504", "cite_using_url": "https://authors.library.caltech.edu/records/e6aeh-yg504", "type": "article", "title": "A Perspective on Sustainable Computational Chemistry Software Development and Integration", "author": [ { "family_name": "Di Felice", "given_name": "Rosa", "orcid": "0000-0002-7772-6550", "clpid": "Di-Felice-Rosa" }, { "family_name": "Mayes", "given_name": "Maricris L.", "orcid": "0000-0003-1184-7226" }, { "family_name": "Richard", "given_name": "Ryan M." }, { "family_name": "Williams-Young", "given_name": "David B.", "orcid": "0000-0003-2735-3706" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" }, { "family_name": "de Jong", "given_name": "Wibe A.", "orcid": "0000-0002-7114-8315" }, { "family_name": "Govind", "given_name": "Niranjan", "orcid": "0000-0003-3625-366X" }, { "family_name": "Head-Gordon", "given_name": "Martin", "orcid": "0000-0002-4309-6669" }, { "family_name": "Hermes", "given_name": "Matthew R.", "orcid": "0000-0001-7807-2950" }, { "family_name": "Kowalski", "given_name": "Karol", "orcid": "0000-0001-6357-785X" }, { "family_name": "Li", "given_name": "Xiaosong", "orcid": "0000-0001-7341-6240" }, { "family_name": "Lischka", "given_name": "Hans", "orcid": "0000-0002-5656-3975" }, { "family_name": "Mueller", "given_name": "Karl T.", "orcid": "0000-0001-9609-9516" }, { "family_name": "Mutlu", "given_name": "Erdal", "orcid": "0000-0001-7472-3621" }, { "family_name": "Niklasson", "given_name": "Anders M. N.", "orcid": "0000-0003-1856-4982" }, { "family_name": "Pederson", "given_name": "Mark R.", "orcid": "0000-0002-1236-7438" }, { "family_name": "Peng", "given_name": "Bo", "orcid": "0000-0002-4226-7294" }, { "family_name": "Shepard", "given_name": "Ron", "orcid": "0000-0002-0272-0824" }, { "family_name": "Valeev", "given_name": "Edward F.", "orcid": "0000-0001-9923-6256" }, { "family_name": "van Schilfgaarde", "given_name": "Mark", "orcid": "0000-0003-1210-4459" }, { "family_name": "Vlaisavljevich", "given_name": "Bess", "orcid": "0000-0001-6065-0732" }, { "family_name": "Windus", "given_name": "Theresa L.", "orcid": "0000-0001-6065-3167" }, { "family_name": "Xantheas", "given_name": "Sotiris S.", "orcid": "0000-0002-6303-1037" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Zimmerman", "given_name": "Paul M.", "orcid": "0000-0002-7444-1314" } ], "abstract": "

The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.

", "doi": "10.1021/acs.jctc.3c00419", "pmcid": "PMC10601486", "issn": "1549-9618", "publisher": "American Chemical Society", "publication": "Journal of Chemical Theory and Computation", "publication_date": "2023-10-24", "series_number": "20", "volume": "19", "issue": "20", "pages": "7056-7076" }, { "id": "authors:dmjtf-qt147", "collection": "authors", "collection_id": "dmjtf-qt147", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20230502-710879200.3", "type": "article", "title": "Multi-site reaction dynamics through multi-fragment density matrix embedding", "author": [ { "family_name": "Li", "given_name": "Chenghan", "orcid": "0000-0001-6095-9318", "clpid": "Li-Chenghan" }, { "family_name": "Yang", "given_name": "Junjie", "orcid": "0000-0002-6726-6538", "clpid": "Yang-Junjie" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "The practical description of disordered chemical reactions, where the reactions involve multiple species at multiple sites, is presently a challenge using correlated electronic structure methods due to their high computational cost and steep scaling. Here, we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.", "doi": "10.1063/5.0142961", "issn": "0021-9606", "publisher": "American Institute of Physics", "publication": "Journal of Chemical Physics", "publication_date": "2023-04-07", "series_number": "13", "volume": "158", "issue": "13", "pages": "Art. No. 134105" }, { "id": "authors:qax9d-rbr27", "collection": "authors", "collection_id": "qax9d-rbr27", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20230524-373897000.4", "type": "article", "title": "Quantum harmonic free energies for biomolecules and nanomaterials", "author": [ { "family_name": "White", "given_name": "Alec F.", "orcid": "0000-0002-9743-1469", "clpid": "White-Alec-F" }, { "family_name": "Li", "given_name": "Chenghan", "orcid": "0000-0001-6095-9318", "clpid": "Li-Chenghan" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "Obtaining the free energy of large molecules from quantum mechanical energy functions is a long-standing challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the thermodynamics of molecular systems of large size, with modest cost. Using this approach, we compute the vibrational thermodynamics of a series of diamond nanocrystals, and show that the error per atom decreases with system size in the limit of large systems. We further show that we can obtain the vibrational contributions to the binding free energies of prototypical protein\u2013ligand complexes where exact computation is too expensive to be practical. Our work raises the possibility of routine quantum mechanical estimates of thermodynamic quantities in complex systems.", "doi": "10.1038/s43588-023-00432-3", "issn": "2662-8457", "publisher": "Nature Publishing Group", "publication": "Nature Computational Science", "publication_date": "2023-04", "series_number": "4", "volume": "3", "issue": "4", "pages": "328-333" }, { "id": "authors:c0z1f-a9j98", "collection": "authors", "collection_id": "c0z1f-a9j98", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20230213-465520400.2", "type": "article", "title": "Differentiable quantum chemistry with P\u028fSCF for molecules and materials at the mean-field level and beyond", "author": [ { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "We introduce an extension to the P\u028fSCF package, which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum chemistry methodology development. These include orbital optimization, properties, excited-state energies, and derivative couplings, at the mean-field level and beyond, in both molecules and solids. We also discuss some current limitations and directions for future work.", "doi": "10.1063/5.0118200", "issn": "0021-9606", "publisher": "American Institute of Physics", "publication": "Journal of Chemical Physics", "publication_date": "2022-11-28", "series_number": "20", "volume": "157", "issue": "20", "pages": "Art. No. 204801" }, { "id": "authors:6yhyp-zmg10", "collection": "authors", "collection_id": "6yhyp-zmg10", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20221205-666301600.3", "type": "article", "title": "Systematic electronic structure in the cuprate parent state from quantum many-body simulations", "author": [ { "family_name": "Cui", "given_name": "Zhi-Hao", "orcid": "0000-0002-7389-4063", "clpid": "Cui-Zhi-Hao" }, { "family_name": "Zhai", "given_name": "Huanchen", "orcid": "0000-0003-0086-0388", "clpid": "Zhai-Huanchen" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective low-energy models and apply it to gain a detailed microscopic understanding across a family of cuprate superconducting materials in their parent undoped states. We uncover microscopic trends in the electron correlations and reveal the link between the material composition and magnetic energy scales through a many-body picture of excitation processes involving the buffer layers. Our work illustrates a path toward a quantitative and reliable understanding of more complex states of correlated materials at the ab initio many-body level.", "doi": "10.1126/science.abm2295", "issn": "0036-8075", "publisher": "American Association for the Advancement of Science", "publication": "Science", "publication_date": "2022-09-08", "series_number": "6611", "volume": "377", "issue": "6611", "pages": "1192-1198" }, { "id": "authors:emdqj-wxc08", "collection": "authors", "collection_id": "emdqj-wxc08", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20210720-220452911", "type": "article", "title": "Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C\u2085H\u2086NH\u2082\u207a", "author": [ { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Herbert", "given_name": "John", "orcid": "0000-0002-1663-2278", "clpid": "Herbert-John" } ], "abstract": "Nonadiabatic trajectory surface hopping simulations are reported for trans- C\u2085H\u2086NH\u2082\u207a, a model of the rhodopsin chromophore, using the augmented fewest-switches algorithm. Electronic structure calculations were performed using time-dependent density functional theory (TDDFT) in both its conventional linear-response (LR) and its spin-flip (SF) formulations. In the SF-TDDFT case, spin contamination in the low-lying singlet states is removed by projecting out the lowest triplet component during iterative solution of the TDDFT eigenvalue problem. The results show that SF-TDDFT qualitatively describes the photoisomerization of trans- C\u2085H\u2086NH\u2082\u207a, with favorable comparison to previous studies using multireference electronic structure methods. In contrast, conventional LR-TDDFT affords qualitatively different photodynamics due to an incorrect excited-state potential surface near the Franck\u2013Condon region. In addition, the photochemistry (involving pre-twisting of the central double bond) appears to be different for SF- and LR-TDDFT, which may be a consequence of different conical intersection topographies afforded by these two methods. The present results contrast with previous surface-hopping studies suggesting that the LR-TDDFT method's incorrect topology around S\u2081/S\u2080 conical intersections is immaterial to the photodynamics.", "doi": "10.1063/5.0062757", "issn": "0021-9606", "publisher": "American Institute of Physics", "publication": "Journal of Chemical Physics", "publication_date": "2021-09-28", "series_number": "12", "volume": "155", "issue": "12", "pages": "124111" }, { "id": "authors:dqnem-d2z14", "collection": "authors", "collection_id": "dqnem-d2z14", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20210831-215340099", "type": "article", "title": "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package", "author": [ { "family_name": "Epifanovsky", "given_name": "Evgeny", "clpid": "Epifanovsky-Evgeny" }, { "family_name": "Gilbert", "given_name": "Andrew T. 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W.", "orcid": "0000-0002-2417-7869" }, { "family_name": "Tkatchenko", "given_name": "Alexandre" }, { "family_name": "Truhlar", "given_name": "Donald G.", "orcid": "0000-0002-7742-7294" }, { "family_name": "Van Voorhis", "given_name": "Troy", "orcid": "0000-0001-7111-0176" }, { "family_name": "Wesolowski", "given_name": "Tomasz A.", "orcid": "0000-0001-5792-4616" }, { "family_name": "Whaley", "given_name": "K. Birgitta", "orcid": "0000-0002-7164-4757" }, { "family_name": "Woodcock", "given_name": "H. Lee" }, { "family_name": "Zimmerman", "given_name": "Paul M.", "orcid": "0000-0002-7444-1314" }, { "family_name": "Faraji", "given_name": "Shirin", "orcid": "0000-0002-6421-4599" }, { "family_name": "Gill", "given_name": "Peter M. W.", "orcid": "0000-0003-1042-6331" }, { "family_name": "Head-Gordon", "given_name": "Martin", "orcid": "0000-0002-4309-6669" }, { "family_name": "Herbert", "given_name": "John M.", "orcid": "0000-0002-1663-2278" }, { "family_name": "Krylov", "given_name": "Anna I.", "orcid": "0000-0001-6788-5016" } ], "abstract": "This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange\u2013correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear\u2013electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an \"open teamware\" model and an increasingly modular design.", "doi": "10.1063/5.0055522", "pmcid": "PMC9984241", "issn": "0021-9606", "publisher": "American Institute of Physics", "publication": "Journal of Chemical Physics", "publication_date": "2021-08-28", "series_number": "8", "volume": "155", "issue": "8", "pages": "Art. No. 084801" }, { "id": "authors:gn0fp-nth15", "collection": "authors", "collection_id": "gn0fp-nth15", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20200710-091035803", "type": "article", "title": "Recent developments in the PySCF program package", "author": [ { "family_name": "Sun", "given_name": "Qiming", "orcid": "0000-0003-0528-6186", "clpid": "Sun-Qiming" }, { "family_name": "Zhang", "given_name": "Xing", "orcid": "0000-0002-1892-1380", "clpid": "Zhang-Xing" }, { "family_name": "Banerjee", "given_name": "Samragni" }, { "family_name": "Bao", "given_name": "Peng" }, { "family_name": "Barbry", "given_name": "Marc", "orcid": "0000-0001-5197-7944" }, { "family_name": "Blunt", "given_name": "Nick S.", "orcid": "0000-0002-2284-6969" }, { "family_name": "Bogdanov", "given_name": "Nikolay A." }, { "family_name": "Booth", "given_name": "George H.", "orcid": "0000-0003-2503-4904" }, { "family_name": "Chen", "given_name": "Jia", "orcid": "0000-0002-7310-3196" }, { "family_name": "Cui", "given_name": "Zhi-Hao", "orcid": "0000-0002-7389-4063", "clpid": "Cui-Zhi-Hao" }, { "family_name": "Eriksen", "given_name": "Janus J.", "orcid": "0000-0001-8583-3842" }, { "family_name": "Gao", "given_name": "Yang", "orcid": "0000-0003-2320-2839", "clpid": "Gao-Yang" }, { "family_name": "Guo", "given_name": "Sheng", "orcid": "0000-0002-1083-1882" }, { "family_name": "Hermann", "given_name": "Jan", "orcid": "0000-0002-2779-0749" }, { "family_name": "Hermes", "given_name": "Matthew R." }, { "family_name": "Koh", "given_name": "Kevin", "orcid": "0000-0002-0412-4516" }, { "family_name": "Koval", "given_name": "Peter", "orcid": "0000-0002-5461-2278" }, { "family_name": "Lehtola", "given_name": "Susi", "orcid": "0000-0001-6296-8103" }, { "family_name": "Li", "given_name": "Zhendong", "orcid": "0000-0002-0683-6293" }, { "family_name": "Liu", "given_name": "Junzi" }, { "family_name": "Mardirossian", "given_name": "Narbe" }, { "family_name": "McClain", "given_name": "James D." }, { "family_name": "Motta", "given_name": "Mario", "orcid": "0000-0003-1647-9864" }, { "family_name": "Mussard", "given_name": "Bastien", "orcid": "0000-0002-0826-4719" }, { "family_name": "Pham", "given_name": "Hung Q.", "orcid": "0000-0003-3608-1298" }, { "family_name": "Pulkin", "given_name": "Artem", "orcid": "0000-0002-9364-1653" }, { "family_name": "Purwanto", "given_name": "Wirawan", "orcid": "0000-0002-2124-4552" }, { "family_name": "Robinson", "given_name": "Paul J.", "orcid": "0000-0003-0465-4979" }, { "family_name": "Ronca", "given_name": "Enrico", "orcid": "0000-0003-0494-5506" }, { "family_name": "Sayfutyarova", "given_name": "Elvira R.", "orcid": "0000-0001-8403-5013" }, { "family_name": "Scheurer", "given_name": "Maximilian", "orcid": "0000-0003-0592-3464" }, { "family_name": "Schurkus", "given_name": "Henry F.", "orcid": "0000-0002-3210-5929", "clpid": "Schurkus-Henry-F" }, { "family_name": "Smith", "given_name": "James E. T.", "orcid": "0000-0002-5130-8633" }, { "family_name": "Sun", "given_name": "Chong", "orcid": "0000-0002-8299-9094", "clpid": "Sun-Chong" }, { "family_name": "Sun", "given_name": "Shi-Ning", "clpid": "Sun-Shi-Ning" }, { "family_name": "Upadhyay", "given_name": "Shiv", "orcid": "0000-0002-8501-0501" }, { "family_name": "Wagner", "given_name": "Lucas K.", "orcid": "0000-0002-3755-044X" }, { "family_name": "Wang", "given_name": "Xiao", "orcid": "0000-0003-1402-7522" }, { "family_name": "White", "given_name": "Alec", "orcid": "0000-0002-9743-1469", "clpid": "White-Alec-F" }, { "family_name": "Whitfield", "given_name": "James Daniel", "orcid": "0000-0003-2873-0622" }, { "family_name": "Williamson", "given_name": "Mark J.", "orcid": "0000-0002-5295-7811" }, { "family_name": "Wouters", "given_name": "Sebastian" }, { "family_name": "Yang", "given_name": "Jun", "orcid": "0000-0001-8701-9297" }, { "family_name": "Yu", "given_name": "Jason M.", "orcid": "0000-0002-2270-6798" }, { "family_name": "Zhu", "given_name": "Tianyu", "orcid": "0000-0003-2061-3237", "clpid": "Zhu-Tianyu" }, { "family_name": "Berkelbach", "given_name": "Timothy C.", "orcid": "0000-0002-7445-2136" }, { "family_name": "Sharma", "given_name": "Sandeep" }, { "family_name": "Sokolov", "given_name": "Alexander Yu.", "orcid": "0000-0003-2637-4134" }, { "family_name": "Chan", "given_name": "Garnet Kin-Lic", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" } ], "abstract": "PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.", "doi": "10.1063/5.0006074", "issn": "0021-9606", "publisher": "American Institute of Physics", "publication": "Journal of Chemical Physics", "publication_date": "2020-07-14", "series_number": "2", "volume": "153", "issue": "2", "pages": "Art. No. 024109" }, { "id": "authors:c901y-r9a12", "collection": "authors", "collection_id": "c901y-r9a12", "cite_using_url": "https://resolver.caltech.edu/CaltechAUTHORS:20170106-112949955", "type": "article", "title": "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package", "author": [ { "family_name": "Shao", "given_name": "Yihan", "clpid": "Shao-Yihan" }, { "family_name": "Gan", "given_name": "Zhengting", "clpid": "Gan-Zhengting" }, { "family_name": "Epifanovsky", "given_name": "Evgeny", "clpid": "Epifanovsky-Evgeny" }, { "family_name": "Gilbert", "given_name": "Andrew T. B.", "clpid": "Gilbert-Andrew-T-B" }, { "family_name": "Wormit", "given_name": "Michael", "clpid": "Wormit-Michael" }, { "family_name": "Kussmann", "given_name": "Joerg", "clpid": "Kussmann-Joerg" }, { "family_name": "Lange", "given_name": "Adrian W.", "clpid": "Lange-Adrian-W" }, { "family_name": "Behn", "given_name": "Andrew", "clpid": "Behn-Andrew" }, { "family_name": "Deng", "given_name": "Jia", "clpid": "Deng-Jia" }, { "family_name": "Feng", "given_name": "Xintian", "clpid": "Feng-Xintian" }, { "family_name": "Ghosh", "given_name": "Debashree", "orcid": "0000-0003-0726-7878", "clpid": "Ghosh-Debashree" }, { "family_name": "Goldey", "given_name": "Matthew", "clpid": "Goldey-Matthew" }, { "family_name": "Horn", "given_name": "Paul R.", "clpid": "Horn-Paul-R" }, { "family_name": "Jacobson", "given_name": "Leif D.", "clpid": "Jacobson-Leif-D" }, { "family_name": "Kaliman", "given_name": "Ilya", "clpid": "Kaliman-Ilya" }, { "family_name": "Khaliullin", "given_name": "Rustam Z.", "clpid": "Khaliullin-Rustam-Z" }, { "family_name": "Ku\u015b", "given_name": "Tomasz", "clpid": "Ku\u015b-Tomasz" }, { "family_name": "Landau", "given_name": "Arie", "clpid": "Landau-Arie" }, { "family_name": "Liu", "given_name": "Jie", "clpid": "Liu-Jie" }, { "family_name": "Proynov", "given_name": "Emil I.", "clpid": "Proynov-Emil-I" }, { "family_name": "Rhee", "given_name": "Young Min", "clpid": "Rhee-Young-Min" }, { "family_name": "Richard", "given_name": "Ryan M.", "clpid": "Richard-Ryan-M" }, { "family_name": "Rohrdanz", "given_name": "Mary A.", "clpid": "Rohrdanz-Mary-A" }, { "family_name": "Steele", "given_name": "Ryan P.", "clpid": "Steele-Ryan-P" }, { "family_name": "Sundstrom", "given_name": "Eric J.", "clpid": "Sundstrom-Eric-J" }, { "family_name": "Woodcock", "given_name": "H. Lee", "clpid": "Woodcock-H-Lee" }, { "family_name": "Zimmerman", "given_name": "Paul M.", "clpid": "Zimmerman-Paul-M" }, { "family_name": "Zuev", "given_name": "Dmitry", "clpid": "Zuev-Dmitry" }, { "family_name": "Albrecht", "given_name": "Ben", "clpid": "Albrecht-Ben" }, { "family_name": "Alguire", "given_name": "Ethan", "clpid": "Alguire-Ethan" }, { "family_name": "Austin", "given_name": "Brian J.", "clpid": "Austin-Brian-J" }, { "family_name": "Beran", "given_name": "Gregory J. O.", "clpid": "Beran-Gregory-J-O" }, { "family_name": "Bernard", "given_name": "Yves A.", "clpid": "Bernard-Yves-A" }, { "family_name": "Berquist", "given_name": "Eric", "clpid": "Berquist-Eric" }, { "family_name": "Brandhorst", "given_name": "Kai", "clpid": "Brandhorst-Kai" }, { "family_name": "Bravaya", "given_name": "Ksenia B.", "clpid": "Bravaya-Ksenia-B" }, { "family_name": "Brown", "given_name": "Shawn T.", "orcid": "0000-0002-7566-8537", "clpid": "Brown-Shawn-T" }, { "family_name": "Casanova", "given_name": "David", "clpid": "Casanova-David" }, { "family_name": "Chang", "given_name": "Chun-Min", "clpid": "Chang-Chun-Min" }, { "family_name": "Chen", "given_name": "Yunqing", "clpid": "Chen-Yunqing" }, { "family_name": "Chien", "given_name": "Siu Hung", "clpid": "Chien-Siu-Hung" }, { "family_name": "Closser", "given_name": "Kristina D.", "clpid": "Closser-Kristina-D" }, { "family_name": "Crittenden", "given_name": "Deborah L.", "clpid": "Crittenden-Deborah-L" }, { "family_name": "Diedenhofen", "given_name": "Michael", "clpid": "Diedenhofen-Michael" }, { "family_name": "DiStasio", "given_name": "Robert A.", "clpid": "DiStasio-Robert-A" }, { "family_name": "Do", "given_name": "Hainam", "clpid": "Do-Hainam" }, { "family_name": "Dutoi", "given_name": "Anthony D.", "clpid": "Dutoi-Anthony-D" }, { "family_name": "Edgar", "given_name": "Richard G.", "clpid": "Edgar-Richard-G" }, { "family_name": "Fatehi", "given_name": "Shervin", "clpid": "Fatehi-Shervin" }, { "family_name": "Fusti-Molnar", "given_name": "Laszlo", "clpid": "Fusti-Molnar-Laszlo" }, { "family_name": "Ghysels", "given_name": "An", "clpid": "Ghysels-An" }, { "family_name": "Golubeva-Zadorozhnaya", "given_name": "Anna", "clpid": "Golubeva-Zadorozhnaya-Anna" }, { "family_name": "Gomes", "given_name": "Joseph", "clpid": "Gomes-Joseph" }, { "family_name": "Hanson-Heine", "given_name": "Magnus W. D.", "clpid": "Hanson-Heine-Magnus-W-D" }, { "family_name": "Harbach", "given_name": "Philipp H. P.", "clpid": "Harbach-Philipp-H-P" }, { "family_name": "Hauser", "given_name": "Andreas W.", "clpid": "Hauser-Andreas-W" }, { "family_name": "Hohenstein", "given_name": "Edward G.", "clpid": "Hohenstein-Edward-G" }, { "family_name": "Holden", "given_name": "Zachary C.", "clpid": "Holden-Zachary-C" }, { "family_name": "Jagau", "given_name": "Thomas-C.", "clpid": "Jagau-Thomas-C" }, { "family_name": "Ji", "given_name": "Hyunjun", "clpid": "Ji-Hyunjun" }, { "family_name": "Kaduk", "given_name": "Benjamin", "clpid": "Kaduk-B" }, { "family_name": "Khistyaev", "given_name": "Kirill", "clpid": "Khistyaev-K" }, { "family_name": "Kim", "given_name": "Jaehoon", "clpid": "Kim-Jaehoon" }, { "family_name": "Kim", "given_name": "Jihan", "clpid": "Kim-Jihan" }, { "family_name": "King", "given_name": "Rollin A.", "clpid": "King-R-A" }, { "family_name": "Klunzinger", "given_name": "Phil", "clpid": "Klunzinger-P" }, { "family_name": "Kosenkov", "given_name": "Dmytro", "clpid": "Kosenkov-D" }, { "family_name": "Kowalczyk", "given_name": "Tim", "clpid": "Kowalczyk-T" }, { "family_name": "Krauter", "given_name": "Caroline M.", "clpid": "Krauter-C-M" }, { "family_name": "Lao", "given_name": "Ka Un", "clpid": "Lao-Ka-Un" }, { "family_name": "Laurent", "given_name": "Ad\u00e8le D.", "clpid": "Laurent-A-D" }, { "family_name": "Lawler", "given_name": "Keith V.", "clpid": "Lawler-K-V" }, { "family_name": "Levchenko", "given_name": "Sergey V.", "clpid": "Levchenko-S-V" }, { "family_name": "Lin", "given_name": "Ching Yeh", "clpid": "Lin-Ching-Yeh" }, { "family_name": "Liu", "given_name": "Fenglai", "clpid": "Liu-Fenglai" }, { "family_name": "Livshits", "given_name": "Ester", "clpid": "Livshits-E" }, { "family_name": "Lochan", "given_name": "Rohini C.", "clpid": "Lochan-R-C" }, { "family_name": "Luenser", "given_name": "Arne", "clpid": "Luenser-A" }, { "family_name": "Manohar", "given_name": "Prashant", "clpid": "Manohar-P" }, { "family_name": "Manzer", "given_name": "Samuel F.", "clpid": "Manzer-S-F" }, { "family_name": "Mao", "given_name": "Shan-Ping", "clpid": "Mao-Shan-Ping" }, { "family_name": "Mardirossian", "given_name": "Narbe", "clpid": "Mardirossian-N" }, { "family_name": "Marenich", "given_name": "Aleksandr V.", "clpid": "Marenich-A-V" }, { "family_name": "Maurer", "given_name": "Simon A.", "clpid": "Maurer-S-A" }, { "family_name": "Mayhall", "given_name": "Nicholas J.", "clpid": "Mayhall-N-J" }, { "family_name": "Neuscamman", "given_name": "Eric", "clpid": "Neuscamman-E" }, { "family_name": "Oana", "given_name": "C. Melania", "clpid": "Oana-C-M" }, { "family_name": "Olivares-Amaya", "given_name": "Roberto", "clpid": "Olivares-Amaya-R" }, { "family_name": "O'Neill", "given_name": "Darragh P.", "clpid": "O'Neill-D-P" }, { "family_name": "Parkhill", "given_name": "John A.", "clpid": "Parkhill-J-A" }, { "family_name": "Perrine", "given_name": "Trilisa M.", "clpid": "Perrine-T-M" }, { "family_name": "Peverati", "given_name": "Roberto", "clpid": "Peverati-R" }, { "family_name": "Prociuk", "given_name": "Alexander", "clpid": "Prociuk-A" }, { "family_name": "Rehn", "given_name": "Dirk R.", "clpid": "Rehn-D-R" }, { "family_name": "Rosta", "given_name": "Edina", "clpid": "Rosta-E" }, { "family_name": "Russ", "given_name": "Nicholas J.", "clpid": "Russ-N-J" }, { "family_name": "Sharada", "given_name": "Shaama M.", "clpid": "Sharada-S-M" }, { "family_name": "Sharma", "given_name": "Sandeep", "orcid": "0000-0002-6598-8887", "clpid": "Sharma-Sandeep" }, { "family_name": "Small", "given_name": "David W.", "clpid": "Small-D-W" }, { "family_name": "Sodt", "given_name": "Alexander", "clpid": "Sodt-A" }, { "family_name": "Stein", "given_name": "Tamar", "clpid": "Stein-T" }, { "family_name": "St\u00fcck", "given_name": "David", "clpid": "St\u00fcck-D" }, { "family_name": "Su", "given_name": "Yu-Chuan", "clpid": "Su-Yu-Chuan" }, { "family_name": "Thom", "given_name": "Alex J. W.", "clpid": "Thom-A-J-W" }, { "family_name": "Tsuchimochi", "given_name": "Takashi", "clpid": "Tsuchimochi-Takashi" }, { "family_name": "Vanovschi", "given_name": "Vitalii", "clpid": "Vanovschi-V" }, { "family_name": "Vogt", "given_name": "Leslie", "clpid": "Vogt-L" }, { "family_name": "Vydrov", "given_name": "Oleg", "clpid": "Vydrov-O" }, { "family_name": "Wang", "given_name": "Tao", "clpid": "Wang-Tao" }, { "family_name": "Watson", "given_name": "Mark A.", "clpid": "Watson-M-A" }, { "family_name": "Wenzel", "given_name": "Jan", "clpid": "Wenzel-J" }, { "family_name": "White", "given_name": "Alec", "clpid": "White-A" }, { "family_name": "Williams", "given_name": "Christopher F.", "clpid": "Williams-C-F" }, { "family_name": "Yang", "given_name": "Jun", "orcid": "0000-0001-8701-9297", "clpid": "Yang-Jun" }, { "family_name": "Yeganeh", "given_name": "Sina", "clpid": "Yeganeh-S" }, { "family_name": "Yost", "given_name": "Shane R.", "clpid": "Yost-S-R" }, { "family_name": "You", "given_name": "Zhi-Qiang", "clpid": "You-Zhi-Qiang" }, { "family_name": "Zhang", "given_name": "Igor Ying", "clpid": "Zhang-Igor-Ying" }, { "family_name": "Zhang", "given_name": "Xing", "clpid": "Zhang-Xing" }, { "family_name": "Zhao", "given_name": "Yan", "clpid": "Zhao-Yan" }, { "family_name": "Brooks", "given_name": "Bernard R.", "clpid": "Brooks-B-R" }, { "family_name": "Chan", "given_name": "Garnet K. L.", "orcid": "0000-0001-8009-6038", "clpid": "Chan-Garnet-K-L" }, { "family_name": "Chipman", "given_name": "Daniel M.", "clpid": "Chipman-D-M" }, { "family_name": "Cramer", "given_name": "Christopher J.", "clpid": "Cramer-C-J" }, { "family_name": "Goddard", "given_name": "William A.", "orcid": "0000-0003-0097-5716", "clpid": "Goddard-W-A-III" }, { "family_name": "Gordon", "given_name": "Mark S.", "clpid": "Gordon-M-S" }, { "family_name": "Hehre", "given_name": "Warren J.", "clpid": "Hehre-W-J" }, { "family_name": "Klamt", "given_name": "Andreas", "clpid": "Klamt-A" }, { "family_name": "Schaefer", "given_name": "Henry F.", "clpid": "Schaefer-H-F-III" }, { "family_name": "Schmidt", "given_name": "Michael W.", "clpid": "Schmidt-M-W" }, { "family_name": "Sherrill", "given_name": "C. David", "clpid": "Sherrill-C-D" }, { "family_name": "Truhlar", "given_name": "Donald G.", "clpid": "Truhlar-D-G" }, { "family_name": "Warshel", "given_name": "Arieh", "clpid": "Warshel-A" }, { "family_name": "Xu", "given_name": "Xin", "clpid": "Xu-Xin" }, { "family_name": "Aspuru-Guzik", "given_name": "Al\u00e1n", "clpid": "Aspuru-Guzik-A" }, { "family_name": "Baer", "given_name": "Roi", "clpid": "Baer-R" }, { "family_name": "Bell", "given_name": "Alexis T.", "orcid": "0000-0002-5738-4645", "clpid": "Bell-A-T" }, { "family_name": "Besley", "given_name": "Nicholas A.", "clpid": "Besley-N-A" }, { "family_name": "Chai", "given_name": "Jeng-Da", "clpid": "Chai-Jeng-Da" }, { "family_name": "Dreuw", "given_name": "Andreas", "clpid": "Dreuw-Andreas" }, { "family_name": "Dunietz", "given_name": "Barry D.", "clpid": "Dunietz-B-D" }, { "family_name": "Furlani", "given_name": "Thomas R.", "clpid": "Furlani-T-R" }, { "family_name": "Gwaltney", "given_name": "Steven R.", "clpid": "Gwaltney-S-R" }, { "family_name": "Hsu", "given_name": "Chao-Ping", "clpid": "Hsu-Chao-Ping" }, { "family_name": "Jung", "given_name": "Yousung", "orcid": "0000-0003-2615-8394", "clpid": "Jung-Yousung" }, { "family_name": "Kong", "given_name": "Jing", "clpid": "Kong-Jing" }, { "family_name": "Lambrecht", "given_name": "Daniel S.", "clpid": "Lambrecht-Daniel-S" }, { "family_name": "Liang", "given_name": "WanZhen", "clpid": "Liang-WanZhen" }, { "family_name": "Ochsenfeld", "given_name": "Christian", "clpid": "Ochsenfeld-C" }, { "family_name": "Rassolov", "given_name": "Vitaly A.", "clpid": "Rassolov-V-A" }, { "family_name": "Slipchenko", "given_name": "Lyudmila V.", "clpid": "Slipchenko-L-V" }, { "family_name": "Subotnik", "given_name": "Joseph E.", "clpid": "Subotnik-J-E" }, { "family_name": "Van Voorhis", "given_name": "Troy", "clpid": "Van-Voorhis-T-A" }, { "family_name": "Herbert", "given_name": "John M.", "clpid": "Herbert-J-M" }, { "family_name": "Krylov", "given_name": "Anna I.", "orcid": "0000-0001-6788-5016", "clpid": "Krylov-A-I" }, { "family_name": "Gill", "given_name": "Peter M.W.", "clpid": "Gill-P-M-W" }, { "family_name": "Head-Gordon", "given_name": "Martin", "orcid": "0000-0002-4309-6669", "clpid": "Head-Gordon-M" } ], "abstract": "A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order M\u00f8ller\u2013Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr_2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.", "doi": "10.1080/00268976.2014.952696", "issn": "0026-8976", "publisher": "Taylor & Francis", "publication": "Molecular Physics", "publication_date": "2015", "series_number": "2", "volume": "113", "issue": "2", "pages": "184-215" } ]