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…