Quantum molecular dynamics simulations of dense matter
- Los Alamos National Lab., Albuquerque, NM (United States)
The authors have developed a quantum molecular dynamics (QMD) simulation method for investigating the properties of dense matter in a variety of environments. The technique treats a periodically-replicated reference cell containing N atoms in which the nuclei move according to the classical equations-of-motion. The interatomic forces are generated from the quantum mechanical interactions of the (between?) electrons and nuclei. To generate these forces, the authors employ several methods of varying sophistication from the tight-binding (TB) to elaborate density functional (DF) schemes. In the latter case, lengthy simulations on the order of 200 atoms are routinely performed, while for the TB, which requires no self-consistency, upwards to 1000 atoms are systematically treated. The QMD method has been applied to a variety cases: (1) fluid/plasma Hydrogen from liquid density to 20 times volume-compressed for temperatures of a thousand to a million degrees Kelvin; (2) isotopic hydrogenic mixtures, (3) liquid metals (Li, Na, K); (4) impurities such as Argon in dense hydrogen plasmas; and (5) metal/insulator transitions in rare gas systems (Ar,Kr) under high compressions. The advent of parallel versions of the methods, especially for fast eigensolvers, presage LDA simulations in the range of 500--1000 atoms and TB runs for tens of thousands of particles. This leap should allow treatment of shock chemistry as well as large-scale mixtures of species in highly transient environments.
- Research Organization:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- OSTI ID:
- 332731
- Report Number(s):
- SAND-98-1591; CONF-9709141-PROC.; ON: DE99000778; TRN: IM9916%%33
- Resource Relation:
- Conference: 5. joint Russian-American computational mathematics conference, Albuquerque, NM (United States), 2-5 Sep 1997; Other Information: PBD: [1997]; Related Information: Is Part Of Proceedings of the 5. joint Russian-American computational mathematics conference; PB: 312 p.
- Country of Publication:
- United States
- Language:
- English
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