Thomas-Fermi molecular dynamics

Journal Article · Thu Oct 15 04:00:00 EDT 1992 · Physical Review A. General Physics; (United States)

DOI:https://doi.org/10.1103/PhysRevA.46.5130· OSTI ID:7029135

Clerouin, J; Pollock, E L ^[1]; Zerah, G ^[2]

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1. Physics Department, Lawrence Livermore National Laboratory, University of California, Livermore, California 94550 (United States)
2. Centre d'Etudes de Limeil-Valenton, 94195 Villeneuve St. Georges CEDEX (France)

A three-dimensional density-functional molecular-dynamics code is developed for the Thomas-Fermi density functional as a prototype for density functionals using only the density. Following Car and Parrinello (Phys. Rev. Lett. 55, 2471 (1985)), the electronic density is treated as a dynamical variable. The electronic densities are verified against a multi-ion Thomas-Fermi algorithm due to Parker (Phys. Rev. A 38, 2205 (1988)). As an initial application, the effect of electronic polarization in enhancing ionic diffusion in strongly coupled plasmas is demonstrated.

• OSTI ID: 7029135
• Journal Information: Physical Review A. General Physics; (United States), Journal Name: Physical Review A. General Physics; (United States) Vol. 46:8; ISSN 1050-2947; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ATOMIC MODELS
ATOMS
CALCULATION METHODS
CHARGED PARTICLES
DIFFUSION
ELECTRONIC STRUCTURE
IONS
MATHEMATICAL MODELS
THOMAS-FERMI MODEL