Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations

The temperature dependency of the vibrational molecular heat capacity of the copper dimer is calculated from classical Born‐Oppenheimer molecular dynamics (BOMD) simulations employing four different thermostats. The resulting heat capacity curves are compared with their the polyatomic ideal gas coun...

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Veröffentlicht in:	International journal of quantum chemistry 2010-10, Vol.110 (12), p.2172-2178
Hauptverfasser:	Gamboa, Gabriel U., Vásquez-Pérez, José M., Calaminici, Patrizia, Köster, Andreas M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Born-Oppenheimer molecular dynamics simulations density functional theory finite systems thermostats
Online-Zugang:	Volltext
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