An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.

Abstract

We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables… (More)
DOI: 10.1063/1.4933375