Extended Lagrangian formulation of time-reversible Born-Oppenheimer molecular dynamics for higher-order symplectic integration

Anders M. N. Niklasson

A Lagrangian generalization of time-reversible Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. vol. 97, 123001 (2006)] is proposed. The Lagrangian includes…