1206.5382 (Dorothee Richters et al.)

A field-theoretic approach to linear scaling \textit{ab-initio}
molecular dynamics    [PDF]

Dorothee Richters, Michele Ceriotti, Thomas D. Kühne

We present a field-theoretic method suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is solved by means of a properly modified Langevin equation. The predictive power of this approach is illustrated using the example of liquid methane under extreme conditions.

View original: http://arxiv.org/abs/1206.5382