Extended temperature-accelerated dynamics: enabling long-time full-scale modeling of large rare-event systems

A new method, the Extended Temperature-Accelerated Dynamics (XTAD), is introduced for modeling long-timescale evolution of large rare-event systems. The method is based on the Temperature-Accelerated Dynamics approach [M. Sørensen and A. Voter, J. Chem. Phys. 112, 9599 (2000)], but uses full-scale p...

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Veröffentlicht in:	The Journal of chemical physics 2014-09, Vol.141 (9), p.094105-094105
Hauptverfasser:	Bochenkov, Vladimir, Suetin, Nikolay, Shankar, Sadasivan
Format:	Artikel
Sprache:	eng
Schlagworte:	DECOMPOSITION DIFFUSION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MICROSTRUCTURE MOLECULAR DYNAMICS METHOD POTENTIAL ENERGY SIMULATION SOLID STATE PHYSICS THIN FILMS
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