1.2k citations · 4k across the 48 of their papers we have counts for
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Fast exchange with Gaussian basis set using robust pseudospectral method
Sandeep Sharma, Alec F. White, Gregory Beylkin
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm…
Highly accurate ab-initio thermochemistry via real-space quantum Monte Carlo: Benzene
Iliya Sabzevari, Sandeep Sharma
Real-space quantum Monte Carlo is used to calculate the total atomization energy of benzene. In contrast to orbital-space methods common in quantum chemistry, real-space methods al…
Efficient evaluation of two-center Gaussian integrals in periodic systems
Sandeep Sharma, Gregory Beylkin
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, wh…
An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
Iliya Sabzevari, Ankit Mahajan, Sandeep Sharma
Although the linear method is one of the most robust algorithms for optimizing non-linearly parametrized wavefunctions in variational Monte Carlo, it suffers from a memory bottlene…
Symmetry projected Jastrow mean field wavefunction in variational Monte Carlo
Ankit Mahajan, Sandeep Sharma
We extend our low-scaling variational Monte Carlo (VMC) algorithm to optimize the symmetry projected Jastrow mean field (SJMF) wavefunctions. These wavefunctions consist of a symme…
New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates
Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma +2
We present ab initio calculations of the superexchange antiferromagnetic spin coupling for two cuprates, SrCuO and LaCuO. Good agreement with experimental estim…
Stochastic perturbation theory to correct non-linearly parametrized wavefunctions
Sandeep Sharma
We introduce an algorithm that can be used to perform stochastic perturbation theory (sPT) to correct any non-linearly parametrized wavefunction that can be optimized using orbital…
Excited states using semistochastic heat-bath configuration interaction
Adam A. Holmes, C. J. Umrigar, Sandeep Sharma
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the cal…
The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
Qiaoni Chen, George H. Booth, Sandeep Sharma +2
We obtain the phase-diagram of the half-filled honeycomb Hubbard model with density matrix embedding theory, to address recent controversy at intermediate couplings. We use cluster…