Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble
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چکیده
منابع مشابه
Generalized valence bond molecular dynamics at constant temperature
The Nose! ± Hoover chain thermostat of Martyna, Klein and Tuckerman has been adapted to work with our generalized valence bond ab initio molecular dynamics (AIMD) method, allowing us to perform AIMD in the canonical ensemble (constant number of particles, temperature, and volume). The canonical ensemble is ideal for simulated annealing, which can be used to ® nd global potential energy minima. ...
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Petr Lazar,1,* Tomáš Bučko,2,3,† and Jürgen Hafner4 1Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, Tr. 17. Listopadu 12, 771 46 Olomouc, Czech Republic 2Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, SK-84215 Bratislava, Slo...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2020
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.0c05461