1.2k citations · 1.6k across the 5 of their papers we have counts for
Showing 2022Show all
2 papers · 1 filter
physics.comp-ph2022★ 4 cited
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification
Samuel M. Greene, Robert J. Webber, James E. T. Smith +2
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration m…
physics.chem-ph2022
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…