Self-consistent field theory based molecular dynamics with linear system-size scaling

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