Abstract
A hybrid approach is described, which combines stochastic classical molecular dynamics and first-principles density functional theory to model the atomic structure and properties of large solid-state systems. The stochastic molecular dynamics using generalized simulated annealing (GSA) is based on nonextensive statistical mechanics and thermodynamics. Examples of applications are given on metalloid impurities in metals.
Original language | English |
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Pages (from-to) | 354-367 |
Number of pages | 14 |
Journal | International Journal of Quantum Chemistry |
Volume | 85 |
Issue number | 4-5 |
DOIs | |
State | Published - 15 Nov 2001 |
Event | International Symposium on Atomic, Molecular and Condensed Matter Theory - St.Augustine, FL, United States Duration: 24 Feb 2001 → 2 Mar 2001 |
Keywords
- Atomistic simulations
- Grain boundaries
- Many-body interactions
- Nonempirical potentials
- Structure and stability
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry