We discuss the use of a Langevin equation with a colored (correlated) noise to perform constant-temperature molecular dynamics. Since the equations of motion are linear in nature, it is easy to predict the response of a Hamiltonian system to such a thermostat and to tune at will the relaxation time of modes of different frequency. This allows one to optimize the time needed for equilibration and to generate independent configurations. We show how this frequency-dependent response can be exploited to control the temperature of Car-Parrinello-like dynamics without affecting the adiabatic separation of the electronic degrees of freedom from the vibrations of the ions.

Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations / Ceriotti, M.; Bussi, G.; Parrinello, M.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 102:2(2009), pp. 020601.1-020601.4. [10.1103/PhysRevLett.102.020601]

Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations

Bussi, G.;
2009-01-01

Abstract

We discuss the use of a Langevin equation with a colored (correlated) noise to perform constant-temperature molecular dynamics. Since the equations of motion are linear in nature, it is easy to predict the response of a Hamiltonian system to such a thermostat and to tune at will the relaxation time of modes of different frequency. This allows one to optimize the time needed for equilibration and to generate independent configurations. We show how this frequency-dependent response can be exploited to control the temperature of Car-Parrinello-like dynamics without affecting the adiabatic separation of the electronic degrees of freedom from the vibrations of the ions.
2009
102
2
1
4
https://arxiv.org/abs/0812.1168
Ceriotti, M.; Bussi, G.; Parrinello, M.
File in questo prodotto:
File Dimensione Formato  
PhysRevLett.102.020601.pdf

non disponibili

Tipologia: Versione Editoriale (PDF)
Licenza: Non specificato
Dimensione 306.3 kB
Formato Adobe PDF
306.3 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13087
Citazioni
  • ???jsp.display-item.citation.pmc??? 15
  • Scopus 169
  • ???jsp.display-item.citation.isi??? 162
social impact