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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…
A fast algorithm for computing the Boys function
Gregory Beylkin, Sandeep Sharma
We present a new fast algorithm for computing the Boys function using a nonlinear approximation of the integrand via exponentials. The resulting algorithms evaluate the Boys functi…
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…