Sandeep Sharma
Sandeep Sharma
Verifierad e-postadress på colorado.edu - Startsida
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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
20992015
The density matrix renormalization group in quantum chemistry
GKL Chan, S Sharma
Annual review of physical chemistry 62, 465-481, 2011
5342011
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
The ab-initio density matrix renormalization group in practice
R Olivares-Amaya, W Hu, N Nakatani, S Sharma, J Yang, GKL Chan
The Journal of chemical physics 142 (3), 034102, 2015
2302015
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
2272010
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
S Sharma, GKL Chan
The Journal of chemical physics 136 (12), 124121, 2012
2202012
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
2002014
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
1802017
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
972017
Excited states using semistochastic heat-bath configuration interaction
AA Holmes, CJ Umrigar, S Sharma
The Journal of chemical physics 147 (16), 164111, 2017
882017
Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
S Sharma, GKL Chan
The Journal of chemical physics 141 (11), 111101, 2014
872014
Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer
S Sharma, T Yanai, GH Booth, CJ Umrigar, GKL Chan
The Journal of chemical physics 140 (10), 104112, 2014
792014
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
772009
Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
S Sharma, A Alavi
The Journal of chemical physics 143 (10), 102815, 2015
672015
Fast semistochastic heat-bath configuration interaction
J Li, M Otten, AA Holmes, S Sharma, CJ Umrigar
The Journal of chemical physics 149 (21), 214110, 2018
662018
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
602018
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
Modeling of 1, 3-hexadiene, 2, 4-hexadiene and 1, 4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation
S Sharma, MR Harper, WH Green
Combustion and flame 157 (7), 1331-1345, 2010
492010
Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
Q Chen, GH Booth, S Sharma, G Knizia, GKL Chan
Physical Review B 89 (16), 165134, 2014
482014
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Artiklar 1–20