Time-Reversible Born-Oppenheimer Molecular Dynamics

Anders M. N. Niklasson, C. J. Tymczak, Matt Challacombe
2006 Physical Review Letters  
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a time-reversible adiabatic propagation of the electronic degrees of freedom is possible despite the non-linearity and incompleteness of the self-consistent field procedure. Time-reversal symmetry excludes a systematic long-term energy drift for a
more » ... for a microcanonical ensemble and the number of self-consistency cycles can be kept low (often only 2-4 cycles per nuclear time step) thanks to a good initial guess given by the adiabatic propagation of the electronic degrees of freedom. The time-reversible Born-Oppenheimer molecular dynamics scheme therefore combines a low computational cost with a physically correct time-reversible representation of the dynamics, which preserves a detailed balance between propagation forwards and backwards in time.
doi:10.1103/physrevlett.97.123001 pmid:17025959 fatcat:fl2ox5k4tzee3jo35yxcrmftg4