129 citations · 164 across the 5 of their papers we have counts for
6 papers
Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs
Alan E. Rask, Lee Huntington, SungYeon Kim +16
Accurate solutions to the electronic Schrödinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and dis…
Exact and model exchange-correlation potentials for open-shell systems
Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman +1
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-…
Exchange Correlation Potentials from Full Configuration Interaction in a Slater Orbital Basis
Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo +2
Ryabinkin-Kohut-Staroverov (RKS) theory builds a bridge between wave function theory and density functional theory by using quantities from the former to produce accurate exchange-…
A comparison of exact and model exchange-correlation potentials for molecules
Bikash Kanungo, Paul M. Zimmerman, Vikram Gavini
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test t…
TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search
Tarun Gogineni, Ziping Xu, Exequiel Punzalan +4
Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting s…
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…