Physics – Condensed Matter – Materials Science
Scientific paper
2007-11-21
Physics
Condensed Matter
Materials Science
4 pages, 1 figure
Scientific paper
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 extended electronic degrees of freedom as auxiliary dynamical variables in addition to the nuclear coordinates and momenta. While the nuclear degrees of freedom propagate on the Born-Oppenheimer potential energy surface, the extended auxiliary electronic degrees of freedom evolve as a harmonic oscillator centered around the adiabatic propagation of the self-consistent ground state. The formulation enables the application of higher-order symplectic or geometric integration schemes that are stable and energy conserving even under incomplete self-consistency convergence. It is demonstrated how the extended Born-Oppenheimer molecular dynamics improves the accuracy by over an order of magnitude compared to previous formulations at the same level of computational cost.
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