Molecular dynamics of large systems with quantum corrections for the nuclei
- Department of Chemistry & Biochemistry, University of South Carolina, Columbia, SC 29208 (United States)
This paper describes an approximate approach to quantum dynamics based on the quantum trajectory formulation of the Schrödinger equation. The quantum-mechanical effects are incorporated through the quantum potential of the mean-field type, acting on a trajectory ensemble in addition to the classical potential. Efficiency for large systems is achieved by using the quantum corrections for selected degrees of freedom and introduction of empirical friction into the ground-state energy calculations. The classical potential, if needed, can be computed on-the-fly using the Density Functional Tight Binding method of electronic structure merged with the quantum trajectory dynamics code. The approach is practical for a few hundred atoms. Applications include a study of adsorption of quantum hydrogen colliding with the graphene model, C{sub 37}H{sub 15} and a calculation of the ground state of solid {sup 4}He simulated by a cell 180-atoms.
- OSTI ID:
- 22499133
- Journal Information:
- AIP Conference Proceedings, Vol. 1702, Issue 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
ADSORPTION
ATOMS
CORRECTIONS
DEGREES OF FREEDOM
DENSITY FUNCTIONAL METHOD
EFFICIENCY
ELECTRONIC STRUCTURE
GRAPHENE
GROUND STATES
HELIUM 4
HYDROGEN
MEAN-FIELD THEORY
MOLECULAR DYNAMICS METHOD
POTENTIALS
QUANTUM MECHANICS
SCHROEDINGER EQUATION
SIMULATION