84 citations · 381 across the 30 of their papers we have counts for
11 papers · 1 filter
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…
A fast, dense Chebyshev solver for electronic structure on GPUs
Joshua Finkelstein, Christian F. A. Negre, Jean-Luc Fattebert
Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes ( 5000), per…
Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+U
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) [Phys. Rev. Lett. vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using a DFT+…
Spin-Polarized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre +2
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also inc…
Shadow molecular dynamics and atomic cluster expansions for flexible charge models
James Goff, Yu Zhang, Christian F. A. Negre +2
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-sepa…
Shadow Energy Functionals and Potentials in Born-Oppenheimer Molecular Dynamics
Anders M. N. Niklasson, Christian F. A. Negre
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electroni…
Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics
Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended…
QUBO-based density matrix electronic structure method
Christian F. A. Negre, Alejandro Lopez-Bezanilla, Yu Zhang +4
Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although…
Computing molecular excited states on a D-Wave quantum annealer
Alexander Teplukhin, Brian K. Kendrick, Susan M. Mniszewski +6
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algo…
Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
Susan M. Mniszewski, Pavel A. Dub, Sergei Tretiak +3
Calculating the ground state energy of a molecule efficiently is of great interest in quantum chemistry. The exact numerical solution of the electronic Schrodinger equation remains…
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…