156 citations · 1k across the 39 of their papers we have counts for
13 papers · 1 filter
PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
Vishikh Athavale, Nikita Fedik, William Colglazier +3
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock…
Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
Robert Stanton, Cagri Mehmet Kaymak, Anders M. N. Niklasson
We introduce a shadow molecular dynamics (MD) approach based on the Atom-Condensed Kohn-Sham second-order (ACKS2) charge-potential equilibration model. In contrast to regular flexi…
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…