Molecular dynamics simulations of dense plasmas

Journal Article · Sat May 01 04:00:00 EDT 1993 · Bulletin of the American Physical Society

OSTI ID:281391

Collins, L A; Kress, J D; Kwon, I ^[1]

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1. Los Alamos National Lab., NM (United States); and others

We employ a unified molecular dynamics(MD), quantum mechanical approach to simulate the behavior of large collections of atoms at finite temperature. The nuclei are moved according to classical mechanics while the forces are computed via quantum mechanical models. Several approaches are employed for the determination of the electronic structure: (1) approximate molecular orbital approaches (Tight Binding and Extended Huckel) with an effective pair potential and (2) Density Functional Theory based on a plane wave pseudopotential formulation. We compute properties (e.g. diffusion coefficients and pair correlation functions) obtained from MD trajectories for samples containing hundreds of atoms of H. We investigate highly compressed hydrogen plasmas ({rho} {>=} 1g/cc) at elevated temperatures (T {>=} 1eV). In addition, we present simulations of liquid alkali metals at low temperatures and near-solid densities. These results are compared to both previous calculations and experimental results.

• OSTI ID: 281391
• Report Number(s): CONF-9305421--
• Journal Information: Bulletin of the American Physical Society, Journal Name: Bulletin of the American Physical Society Journal Issue: 3 Vol. 38; ISSN 0003-0503; ISSN BAPSA6
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ALKALI METALS
ELECTRONIC STRUCTURE
HYDROGEN
PLASMA