37 citations · 58 across the 4 of their papers we have counts for
4 papers
Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics
Rae A. Corrigan Grove, Kevin G. Kleiner, Joshua Finkelstein +5
We present a series of simulations of the oxygen reduction reaction (ORR) using a novel framework for atomistic simulations of surface catalysis under electrochemical bias. The fra…
PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
William A. Wheeler, Shivesh Pathak, Kevin Kleiner +11
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern…
Relative importance of nonlinear electron-phonon coupling and vertex corrections in the Holstein model
Philip M. Dee, Jennifer Coulter, Kevin Kleiner +1
Determining the range of validity of Migdal's approximation for electron-phonon (-ph) coupled systems is a long-standing problem. Many attempts to answer this question employ th…
Modeling solid-liquid interface reactions with next generation extended Lagrangian quantum-based molecular dynamics
Kevin G. Kleiner, Aparna Nair-Kanneganti, Christian F. A. Negre +2
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid i…