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most citedTime-reversible Born-Oppenheimer molecular dynamics

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cond-mat.mtrl-sci2007

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…