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

TL;DR

This paper introduces a computationally efficient, parameter-free pair potential method based on density functional theory for modeling warm-dense matter, capturing complex many-body effects with simple pair interactions.

Contribution

The paper develops a novel single-center DFT-NPA approach that accurately models many-ion effects in warm-dense matter using only pair potentials, simplifying complex simulations.

Findings

NPA pair potentials effectively model complex bonding in WDM.

The method captures many-ion effects with single-center calculations.

Comparison shows NPA approach matches multi-center models in accuracy.

Abstract

We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma 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. DFT is used here to reduce {\it 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, and the embedded-atom approaches, with the NPA approach to show that many-ion effects are systematically included in this one-center method via one-body exchange-correlation functionals. This computationally highly efficient "single-center" DFT-NPA approach is contrasted with the usual $N$-center DFT calculations that are coupled with molecular dynamics (MD) simulations to equilibriate the ion distribution. Comparisons are given with the pair-potential parts of the SW, effective-medium `glue' models, and the corresponding NPA pair-potentials to elucidate how the NPA potentials capture many-center effects using only pair-potentials, based on single-center one-body densities.