150 citations · 360 across the 9 of their papers we have counts for
24 papers
Selected configuration interaction wave functions in phaseless auxiliary field quantum Monte Carlo
Ankit Mahajan, Joonho Lee, Sandeep Sharma
We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advanceme…
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…
Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions
Ankit Mahajan, Sandeep Sharma
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled…
Externally corrected CCSD with renormalized perturbative triples (R-ecCCSD(T)) and density matrix renormalization group and selected configuration interaction external sources
Seunghoon Lee, Huanchen Zhai, Sandeep Sharma +2
We investigate the renormalized perturbative triples correction together with the externally corrected coupled-cluster singles and doubles (ecCCSD) method. We take the density matr…
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…
Efficient local energy evaluation for multi-Slater wave functions in orbital space quantum Monte Carlo
Ankit Mahajan, Sandeep Sharma
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) met…