Molecular hyperdynamics coupled with the nonorthogonal tight-binding approach: Implementation and validation

We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale simulations (more than 1 s), unavailable for conventional molecula...

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Veröffentlicht in:	arXiv.org 2019-10
Hauptverfasser:	Katin, Konstantin P, Grishakov, Konstantin S, Podlivaev, Alexey I, Maslov, Mikhail M
Format:	Artikel
Sprache:	eng
Schlagworte:	Acceleration Algorithms Binding Computer simulation Molecular dynamics Potential energy Variations
Online-Zugang:	Volltext
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