390 citations · 952 across the 6 of their papers we have counts for
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Stochastic multi-reference perturbation theory with application to linearized coupled cluster method
Guillaume Jeanmairet, Sandeep Sharma, Ali Alavi
In this article we report a stochastic evaluation of the recently proposed LCC multireference perturbation theory [Sharma S., and Alavi A., J. Chem. Phys. 143, 102815, (2015)]. In…
Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet +2
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic…
Near exact excited states of the carbon dimer in a quadruple-zeta basis using a general non-Abelian density matrix renormalization group algorithm
Sandeep Sharma
We extend our previous work [J. Chem. Phys, \textbf{136}, 124121], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group (DMRG) algorithm, to additio…
A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
Sandeep Sharma, Garnet Kin-Lic Chan
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space…
Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
Sandeep Sharma, Takeshi Yanai, George H. Booth +2
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte…
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma, Kantharuban Sivalingam, Frank Neese +1
FeS clusters are a universal biological motif. They carry out electron transfer, redox chemistry, and even oxygen sensing, in diverse processes including nitrogen fixation, respira…