48 citations · 59 across the 5 of their papers we have counts for
5 papers
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…
Semi-Empirical Shadow Molecular Dynamics: A PyTorch implementation
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers +5
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based softwar…
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…
Generalized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
Anders M. N. Niklasson, Marc J. Cawkwell
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization pri…