33 citations · 57 across the 7 of their papers we have counts for
4 papers · 1 filter
Ab Initio Molecular Dynamics on Quantum Computers
Dmitry A. Fedorov, Matthew J. Otten, Stephen K. Gray +1
Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtaine…
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…