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papers

Publications (4)

cond-mat.str-el2017

Excited states using semistochastic heat-bath configuration interaction

Adam A. Holmes, C. J. Umrigar, Sandeep Sharma

We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the cal…

physics.chem-ph2018

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 $_{2}$ ), ethylene (C $_{2}$ H $_{4}$ ), butadiene (C $_{4}$ H $_{6}$ ), hexatriene (C $_{6}$ H $_{8}$ ), and ozone (O $_{3}$ ) have long proven challenging due…

physics.chem-ph2017

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…

physics.chem-ph2020

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…