506 citations · 2k across the 10 of their papers we have counts for
6 papers · 1 filter
Accurate many-body electronic structure near the basis set limit: application to the chromium dimer
Junhao Li, Yuan Yao, Adam A. Holmes +4
We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater d…
Fast Semistochastic Heat-Bath Configuration Interaction
Junhao Li, Matt Otten, Adam A Holmes +2
This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate co…
Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
Alan D. Chien, Adam A. Holmes, Matthew Otten +3
The electronically excited states of methylene (CH), ethylene (CH), butadiene (CH), hexatriene (CH), and ozone (O) have long proven challenging due…
Cheap and near exact CASSCF with large active spaces
James E. T. Smith, Adam A. Holmes, Bastien Mussard +1
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculati…
Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory
Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet +2
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic…
Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling
Adam Holmes, Norm Tubman, Cyrus Umrigar
We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorith…