Quantum molecular dynamics simulations of liquid alkalies

Journal Article · Sat Oct 15 04:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.468330· OSTI ID:7050454

Lynch, D L ^[1]; Troullier, N ^[2]; Kress, J D; Collins, L A ^[3]

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1. Thinking Machines Corporation, 245 First Street, Cambridge, Massachusetts 02142 (United States)
2. Department of Computer Science and Department of Chemical Engineering and Material Science and Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
3. Los Alamos National Laboratory, Theoretical Division, Los Alamos, New Mexico 87545 (United States)

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. Two approaches have been used: (1) the extended Hueckel method, which is an approximate molecular orbital approach and (2) density functional theory based on the local density approximation and plane wave pseudopotential formulation. We compute properties from the MD trajectories of up to 4 ps duration for samples containing up to 250 atoms of lithium, sodium, and potassium. These results are compared to both previous calculations and experimental results.

• OSTI ID: 7050454
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 101:8; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
ALKALI METALS
CLASSICAL MECHANICS
DIFFERENTIAL EQUATIONS
ELEMENTS
EQUATIONS
EQUATIONS OF MOTION
FLUIDS
LIQUIDS
LITHIUM
MECHANICS
METALS
NUCLEI
PARTIAL DIFFERENTIAL EQUATIONS
POTASSIUM
QUANTUM MECHANICS
SIMULATION
SODIUM
TEMPERATURE DEPENDENCE
TRAJECTORIES