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David B Williams-Young - Publications

Affiliations: 
Lawrence Berkeley National Laboratory, Berkeley, CA, USA 
Area:
Electronic Structure Theory, Quantum Chemistry, High Performance Computing, Numerical Linear Algebra
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20 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Williams-Young DB, Yuwono SH, DePrince Iii AE, Yang C. Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 38086060 DOI: 10.1021/acs.jctc.3c00911  0.306
2023 Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, et al. A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation. PMID 37769271 DOI: 10.1021/acs.jctc.3c00419  0.421
2022 Mejuto-Zaera C, Tzeli D, Williams-Young D, Tubman NM, Matoušek M, Brabec J, Veis L, Xantheas SS, de Jong WA. The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. Journal of Chemical Theory and Computation. PMID 35034448 DOI: 10.1021/acs.jctc.1c00830  0.325
2019 Koulias LN, Williams-Young DB, Nascimento DR, DePrince AE, Li X. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster. Journal of Chemical Theory and Computation. PMID 31618584 DOI: 10.1021/Acs.Jctc.9B00729  0.535
2019 Sun S, Beck R, Williams-Young D, Li X. Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals. Journal of Chemical Theory and Computation. PMID 31577442 DOI: 10.1021/Acs.Jctc.9B00632  0.585
2019 Hoyer CE, Williams-Young DB, Huang C, Li X. Embedding non-collinear two-component electronic structure in a collinear quantum environment. The Journal of Chemical Physics. 150: 174114. PMID 31067887 DOI: 10.1063/1.5092628  0.554
2019 Peng B, Van Beeumen R, Williams-Young DB, Kowalski K, Yang C. Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction. Journal of Chemical Theory and Computation. PMID 30951302 DOI: 10.1021/Acs.Jctc.9B00172  0.406
2019 Sun S, Williams-Young D, Li X. An Ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Non-Perturbative Treatment of Magnetic Field. Journal of Chemical Theory and Computation. PMID 30933558 DOI: 10.1021/Acs.Jctc.9B00095  0.539
2018 Sun S, Williams-Young DB, Stetina TF, Li X. Generalized Hartree-Fock with a Non-perturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions. Journal of Chemical Theory and Computation. PMID 30485745 DOI: 10.1021/Acs.Jctc.8B01140  0.521
2018 Kasper JM, Williams-Young DB, Vecharynski E, Yang C, Li X. A Well-Tempered Hybrid Method for Solving Challenging TDDFT Systems. Journal of Chemical Theory and Computation. PMID 29547271 DOI: 10.1021/Acs.Jctc.8B00141  0.535
2018 Lestrange PJ, Williams-Young DB, Jimenez-Hoyos CA, Li X. An Efficient Implementation of Variation After Projection Generalized Hartree-Fock. Journal of Chemical Theory and Computation. PMID 29298389 DOI: 10.1021/Acs.Jctc.7B00832  0.484
2018 Petrone A, Williams-Young DB, Sun S, Stetina TF, Li X. An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables European Physical Journal B. 91: 169. DOI: 10.1140/Epjb/E2018-90170-1  0.55
2017 Barclay MS, Quincy TJ, Williams-Young DB, Caricato M, Elles CG. Accurate Assignments of Excited-State Resonance Raman Spectra: A Benchmark Study Combining Experiment and Theory. The Journal of Physical Chemistry. A. PMID 28953391 DOI: 10.1021/Acs.Jpca.7B09467  0.401
2017 Van Beeumen R, Williams-Young DB, Kasper JM, Yang C, Ng EG, Li X. A Model Order Reduction Algorithm for Estimating the Absorption Spectrum. Journal of Chemical Theory and Computation. PMID 28862869 DOI: 10.1021/Acs.Jctc.7B00402  0.547
2017 Petrone A, Williams-Young DB, Lingerfelt DB, Li X. Ab Initio Excited State Transient Raman Analysis. The Journal of Physical Chemistry. A. PMID 28467699 DOI: 10.1021/Acs.Jpca.7B02905  0.529
2017 Egidi F, Williams-Young DB, Baiardi A, Bloino J, Scalmani G, Frisch MJ, Li X, Barone V. Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: the VPT2-TDDFT Route. Journal of Chemical Theory and Computation. PMID 28453287 DOI: 10.1021/Acs.Jctc.7B00218  0.571
2016 Petrone A, Lingerfelt DB, Williams-Young DB, Li X. Ab Initio Transient Vibrational Spectral Analysis. The Journal of Physical Chemistry Letters. 4501-4508. PMID 27788583 DOI: 10.1021/Acs.Jpclett.6B02292  0.553
2016 Williams-Young D, Goings JJ, Li X. Accelerating Real-Time Time-Dependent Density Functional Theory with a Non-Recursive Chebyshev Expansion of the Quantum Propagator. Journal of Chemical Theory and Computation. PMID 27749071 DOI: 10.1021/Acs.Jctc.6B00693  0.548
2016 Williams-Young D, Egidi F, Li X. Relativistic Two-Component Particle-Particle Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. PMID 27668516 DOI: 10.1021/Acs.Jctc.6B00833  0.514
2016 Lingerfelt DB, Williams-Young DB, Petrone A, Li X. Direct Ab Initio (Meta-)Surface-Hopping Dynamics. Journal of Chemical Theory and Computation. PMID 26855086 DOI: 10.1021/Acs.Jctc.5B00697  0.538
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