Simple pair-potentials and pseudo-potentials for warm-dense matter applications

Abstract

We present computationally simple parameter-free pair potentials useful for solids, liquids, and plasmas at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with complex tetrahedral or other structural bonding features. Density functional theory asserts that only one-body electron densities and one-body ion densities are needed for a complete description of electron–ion systems. Density functional theory (DFT) is used here to reduce both the electron many-body problem and the ion many-body problem to an exact one-body problem, namely, that of the neutral pseudoatom (NPA). We compare the Stillinger–Weber (SW) class of multi-center potentials, the embedded-atom approaches, and N-atom DFT, with the one-atom DFT approach of the NPA to show that many-ion effects are systematically included in this one-center method via one-body exchange-correlation functionals. This computationally highly efficient one-center DFT-NPA approach is contrasted with the usual N-center DFT calculations that are coupled with molecular dynamics simulations to equilibrate the ion distribution. Comparisons are given with the pair-potential parts of the SW, “glue” models, and the corresponding NPA pair-potentials to elucidate how the NPA potentials capture many-center effects using single-center one-body densities.