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Sandeep Sharma
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
30102015
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
12562018
The density matrix renormalization group in quantum chemistry
GKL Chan, S Sharma
Annual review of physical chemistry 62, 465-481, 2011
7632011
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), 2020
5592020
The ab-initio density matrix renormalization group in practice
R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GK Chan
The Journal of chemical physics 142 (3), 2015
3592015
Semistochastic heat-bath configuration interaction method: Selected configuration interaction with semistochastic perturbation theory
S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar
Journal of chemical theory and computation 13 (4), 1595-1604, 2017
3062017
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
S Sharma, K Sivalingam, F Neese, GKL Chan
Nature chemistry 6 (10), 927-933, 2014
2892014
Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors
S Sharma, S Raman, WH Green
The Journal of Physical Chemistry A 114 (18), 5689-5701, 2010
2892010
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
S Sharma, GK Chan
The Journal of chemical physics 136 (12), 2012
2872012
Cheap and near exact CASSCF with large active spaces
JET Smith, B Mussard, AA Holmes, S Sharma
Journal of chemical theory and computation 13 (11), 5468-5478, 2017
1672017
Excited states using semistochastic heat-bath configuration interaction
AA Holmes, CJ Umrigar, S Sharma
The Journal of Chemical Physics 147 (16), 2017
1512017
Fast semistochastic heat-bath configuration interaction
J Li, M Otten, AA Holmes, S Sharma, CJ Umrigar
The Journal of chemical physics 149 (21), 2018
1352018
The ground state electronic energy of benzene
JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ...
The journal of physical chemistry letters 11 (20), 8922-8929, 2020
1272020
A truxenone‐based covalent organic framework as an all‐solid‐state lithium‐ion battery cathode with high capacity
X Yang, Y Hu, N Dunlap, X Wang, S Huang, Z Su, S Sharma, Y Jin, ...
Angewandte Chemie International Edition 59 (46), 20385-20389, 2020
1172020
Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
S Sharma, GK Chan
The Journal of chemical physics 141 (11), 2014
1132014
Computed Rate Coefficients and Product Yields for c-C5H5 + CH3 → Products
S Sharma, WH Green
The Journal of Physical Chemistry A 113 (31), 8871-8882, 2009
1032009
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
1022020
Excited states of methylene, polyenes, and ozone from heat-bath configuration interaction
AD Chien, AA Holmes, M Otten, CJ Umrigar, S Sharma, PM Zimmerman
The Journal of Physical Chemistry A 122 (10), 2714-2722, 2018
1002018
Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer
S Sharma, T Yanai, GH Booth, CJ Umrigar, GK Chan
The Journal of chemical physics 140 (10), 2014
1002014
Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
S Sharma, A Alavi
The Journal of chemical physics 143 (10), 2015
902015
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Articles 1–20