Підписатись
David B. Williams-Young
David B. Williams-Young
Principal Quantum Software Engineer, Microsoft Azure Quantum
Підтверджена електронна адреса в microsoft.com - Домашня сторінка
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Gaussian 16, Revision C. 01. Gaussian, Inc., Wallingford CT. 2016
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
There is no corresponding record for this reference, 2023
260*2023
The Chronus quantum software package
DB Williams‐Young, A Petrone, S Sun, TF Stetina, P Lestrange, CE Hoyer, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1436, 2020
1182020
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ...
Chemical reviews 121 (8), 4962-4998, 2021
672021
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
A Petrone, DB Williams-Young, S Sun, TF Stetina, X Li
The European Physical Journal B 91, 1-14, 2018
662018
Relativistic real-time time-dependent equation-of-motion coupled-cluster
LN Koulias, DB Williams-Young, DR Nascimento, AE DePrince III, X Li
Journal of chemical theory and computation 15 (12), 6617-6624, 2019
602019
Direct ab Initio (Meta-)Surface-Hopping Dynamics
DB Lingerfelt, DB Williams-Young, A Petrone, X Li
Journal of Chemical Theory and Computation 12 (3), 935-945, 2016
502016
Generalized Hartree–Fock with nonperturbative treatment of strong magnetic fields: Application to molecular spin phase transitions
S Sun, DB Williams-Young, TF Stetina, X Li
Journal of Chemical Theory and Computation 15 (1), 348-356, 2018
482018
Ab initio transient vibrational spectral analysis
A Petrone, DB Lingerfelt, DB Williams-Young, X Li
The journal of physical chemistry letters 7 (22), 4501-4508, 2016
472016
An ab initio linear response method for computing magnetic circular dichroism spectra with nonperturbative treatment of magnetic field
S Sun, D Williams-Young, X Li
Journal of Chemical Theory and Computation 15 (5), 3162-3169, 2019
352019
Accurate assignments of excited-state resonance Raman spectra: A benchmark study combining experiment and theory
MS Barclay, TJ Quincy, DB Williams-Young, M Caricato, CG Elles
The Journal of Physical Chemistry A 121 (41), 7937-7946, 2017
332017
Simulating magnetic circular dichroism spectra with real-time time-dependent density functional theory in gauge including atomic orbitals
S Sun, RA Beck, D Williams-Young, X Li
Journal of Chemical Theory and Computation 15 (12), 6824-6831, 2019
312019
A perspective on sustainable computational chemistry software development and integration
R Di Felice, ML Mayes, RM Richard, DB Williams-Young, GKL Chan, ...
Journal of chemical theory and computation 19 (20), 7056-7076, 2023
302023
Effective inclusion of mechanical and electrical anharmonicity in excited electronic states: VPT2-TDDFT route
F Egidi, DB Williams-Young, A Baiardi, J Bloino, G Scalmani, MJ Frisch, ...
Journal of chemical theory and computation 13 (6), 2789-2803, 2017
302017
On the efficient evaluation of the exchange correlation potential on graphics processing unit clusters
DB Williams-Young, WA De Jong, HJJ Van Dam, C Yang
Frontiers in chemistry 8, 581058, 2020
252020
Ab initio excited-state transient Raman analysis
A Petrone, DB Williams-Young, DB Lingerfelt, X Li
The Journal of Physical Chemistry A 121 (20), 3958-3965, 2017
242017
Accelerating real-time time-dependent density functional theory with a nonrecursive Chebyshev expansion of the quantum propagator
D Williams-Young, JJ Goings, X Li
Journal of chemical theory and computation 12 (11), 5333-5338, 2016
242016
Approximate Green’s function coupled cluster method employing effective dimension reduction
B Peng, R Van Beeumen, DB Williams-Young, K Kowalski, C Yang
Journal of Chemical Theory and Computation 15 (5), 3185-3196, 2019
232019
Real-time Krylov theory for quantum computing algorithms
Y Shen, K Klymko, J Sud, DB Williams-Young, WA de Jong, NM Tubman
Quantum 7, 1066, 2023
222023
Relativistic two-component particle–particle Tamm–Dancoff approximation
D Williams-Young, F Egidi, X Li
Journal of Chemical Theory and Computation 12 (11), 5379-5384, 2016
212016
A well-tempered hybrid method for solving challenging time-dependent density functional theory (TDDFT) systems
JM Kasper, DB Williams-Young, E Vecharynski, C Yang, X Li
Journal of Chemical Theory and Computation 14 (4), 2034-2041, 2018
192018
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