322 citations · 518 across the 4 of their papers we have counts for
4 papers
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…