Time-reversible ah initio molecular dynamics

摘要

Time-reversible ab initio molecular dynamics based on a lossless multichannel decomposition for the integration of the electronic degrees of freedom is explored.The authors present a lossless time-reversible density matrix molecular dynamics scheme.This approach often allows for stable Hartree-Fock simulations using only one single self-consistent field cycle per time step.They also present a generalization,introducing an additional "forcing" term,that in a special case includes a hybrid Lagrangian,i.e.,Car-Parrinello-type,method,which can systematically be constrained to the Born-Oppenheimer potential energy surface by using an increasing number of self-consistency cycles in the nuclear force calculations.Furthermore,in analog to the reversible and symplectic leapfrog or velocity Verlet schemes,where not only the position but also the velocity is propagated,the authors propose a Verlet-type density velocity formalism for time-reversible Born-Oppenheimer molecular dynamics.