1.2k citations · 4k across the 48 of their papers we have counts for
3 papers · 1 filter
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…
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…
Near-Exact Nuclear Gradients of Complete Active Space Self-Consistent Field Wave Functions
James E. T. Smith, Joonho Lee, Sandeep Sharma
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for…