Общедоступные статьи - Edward ValeevПодробнее...
2 статьи недоступны нигде
Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair …
LB Roskop, EF Valeev, EA Carter, MS Gordon, TL Windus
Journal of Chemical Theory and Computation 12 (7), 3176-3184, 2016
Финансирование: US National Science Foundation
Evaluations of molecular modeling and machine learning for predictive capabilities in binding of lanthanum and actinium with carboxylic acids
DA Penchoff, CC Peterson, EM Wrancher, G Bosilca, RJ Harrison, ...
Journal of Radioanalytical and Nuclear Chemistry 331 (12), 5469-5485, 2022
Финансирование: US National Science Foundation, US Department of Energy
63 статьи доступны в некоторых источниках
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
Финансирование: US National Science Foundation, US Department of Energy, Swiss National …
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
C Riplinger, P Pinski, U Becker, EF Valeev, F Neese
The Journal of chemical physics 144 (2), 2016
Финансирование: US National Science Foundation, German Research Foundation
R12 methods in explicitly correlated molecular electronic structure theory
W Klopper, FR Manby, S Ten-No, EF Valeev
International Reviews in Physical Chemistry 25 (3), 427-468, 2006
Финансирование: German Research Foundation
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
M Saitow, U Becker, C Riplinger, EF Valeev, F Neese
The Journal of chemical physics 146 (16), 2017
Финансирование: US National Science Foundation, German Research Foundation
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate …
P Pinski, C Riplinger, EF Valeev, F Neese
The Journal of chemical physics 143 (3), 2015
Финансирование: German Research Foundation
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron …
Y Guo, K Sivalingam, EF Valeev, F Neese
The Journal of chemical physics 144 (9), 2016
Финансирование: US National Science Foundation, German Research Foundation
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry
S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ...
Nature communications 14 (1), 1952, 2023
Финансирование: US National Science Foundation, US Department of Energy
SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
F Pavošević, C Peng, P Pinski, C Riplinger, F Neese, EF Valeev
The Journal of chemical physics 146 (17), 2017
Финансирование: US National Science Foundation, US Department of Energy, German Research …
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
F Pavošević, P Pinski, C Riplinger, F Neese, EF Valeev
The Journal of Chemical Physics 144 (14), 2016
Финансирование: US National Science Foundation, German Research Foundation
MADNESS: A multiresolution, adaptive numerical environment for scientific simulation
RJ Harrison, G Beylkin, FA Bischoff, JA Calvin, GI Fann, J Fosso-Tande, ...
SIAM journal on scientific computing 38 (5), S123-S142, 2016
Финансирование: US National Science Foundation, US Department of Energy
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
Финансирование: US National Science Foundation, US Department of Energy
Massively parallel implementation of explicitly correlated coupled-cluster singles and doubles using TiledArray framework
C Peng, JA Calvin, F Pavosevic, J Zhang, EF Valeev
The Journal of Physical Chemistry A 120 (51), 10231-10244, 2016
Финансирование: US National Science Foundation, US Department of Energy
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
Финансирование: US Department of Energy
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
M Motta, TP Gujarati, JE Rice, A Kumar, C Masteran, JA Latone, E Lee, ...
Physical Chemistry Chemical Physics 22 (42), 24270-24281, 2020
Финансирование: US National Science Foundation
Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms
C Peng, JA Calvin, EF Valeev
International Journal of Quantum Chemistry 119 (12), e25894, 2019
Финансирование: US National Science Foundation, US Department of Energy, US Department of …
Scalable task-based algorithm for multiplication of block-rank-sparse matrices
JA Calvin, CA Lewis, EF Valeev
Proceedings of the 5th Workshop on Irregular Applications: Architectures and …, 2015
Финансирование: US Department of Energy
State-averaged pair natural orbitals for excited states: A route toward efficient equation of motion coupled-cluster
C Peng, MC Clement, EF Valeev
Journal of chemical theory and computation 14 (11), 5597-5607, 2018
Финансирование: US National Science Foundation, US Department of Energy
Many-body quantum chemistry on massively parallel computers
JA Calvin, C Peng, V Rishi, A Kumar, EF Valeev
Chemical Reviews 121 (3), 1203-1231, 2020
Финансирование: US National Science Foundation, US Department of Energy
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