Self-consistent phonons revisited. II. A general and efficient method for computing free energies and vibrational spectra of molecules and clusters

The self-consistent phonons (SCP) method provides a consistent way to include anharmonic effects when treating a many-body quantum system at thermal equilibrium. The system is then described by an effective temperature-dependent harmonic Hamiltonian, which can be used to estimate the system's p...

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Veröffentlicht in:	The Journal of chemical physics 2013-01, Vol.138 (4), p.044317-044317
Hauptverfasser:	Brown, Sandra E, Georgescu, Ionuţ, Mandelshtam, Vladimir A
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Anharmonicity Computer simulation Derivatives Free energy Mathematical models Monte Carlo methods Phonons
Online-Zugang:	Volltext
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