Sheng Guo
Sheng Guo
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PySCF: the Python‐based simulations of chemistry framework
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018
4712018
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
M Motta, DM Ceperley, GKL Chan, JA Gomez, E Gull, S Guo, ...
Physical Review X 7 (3), 031059, 2017
1492017
N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer …
S Guo, MA Watson, W Hu, Q Sun, GKL Chan
Journal of chemical theory and computation 12 (4), 1583-1591, 2016
1402016
Coordination-induced weakening of ammonia, water, and hydrazine X–H bonds in a molybdenum complex
MJ Bezdek, S Guo, PJ Chirik
Science 354 (6313), 730-733, 2016
932016
Recent developments in the PySCF program package
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
The Journal of chemical physics 153 (2), 024109, 2020
492020
Direct comparison of many-body methods for realistic electronic Hamiltonians
KT Williams, Y Yao, J Li, L Chen, H Shi, M Motta, C Niu, U Ray, S Guo, ...
Physical Review X 10 (1), 011041, 2020
492020
Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations
N Nakatani, S Guo
The Journal of Chemical Physics 146 (9), 094102, 2017
482017
Combining internally contracted states and matrix product states to perform multireference perturbation theory
S Sharma, G Knizia, S Guo, A Alavi
Journal of chemical theory and computation 13 (2), 488-498, 2017
452017
A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions
M Roemelt, S Guo, GKL Chan
The Journal of chemical physics 144 (20), 204113, 2016
442016
Terpyridine molybdenum dinitrogen chemistry: synthesis of dinitrogen complexes that vary by five oxidation states
MJ Bezdek, S Guo, PJ Chirik
Inorganic chemistry 55 (6), 3117-3127, 2016
432016
Multistate complete-active-space second-order perturbation theory based on density matrix renormalization group reference states
T Yanai, M Saitow, XG Xiong, J Chalupský, Y Kurashige, S Guo, ...
Journal of chemical theory and computation 13 (10), 4829-4840, 2017
402017
Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium …
AY Sokolov, S Guo, E Ronca, GKL Chan
The Journal of chemical physics 146 (24), 244102, 2017
342017
Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
Z Li, S Guo, Q Sun, GKL Chan
Nature chemistry 11 (11), 1026-1033, 2019
272019
A perturbative density matrix renormalization group algorithm for large active spaces
S Guo, Z Li, GKL Chan
Journal of chemical theory and computation 14 (8), 4063-4071, 2018
272018
Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces
S Guo, Z Li, GKL Chan
The Journal of chemical physics 148 (22), 221104, 2018
192018
Pyscf: the python-based simulations of chemistry framework, 2017
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ...
URL https://onlinelibrary. wiley. com/doi/abs/10 1002, 0
18
ET; Sun, C.; Sun, S
Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ...
N, 0
11
The Python-based Simulations of Chemistry Framework (PySCF)
Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, J McClain, ...
arXiv preprint arXiv:1701.08223, 2007
52007
The electronic landscape of the P-cluster of nitrogenase
Z Li, S Guo, Q Sun, GKL Chan
arXiv preprint arXiv:1810.10196, 2018
12018
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 (vol 7, 031059, 2017)
M Motta, DM Ceperley, GK Chan, JA Gomez, E Gull, S Guo, ...
PHYSICAL REVIEW X 11 (2), 2021
2021
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