We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasiharmonic system. By properly fitting the correlation function of the noise, one can vary the fluctuations in positions and momenta as a function of the vibrational frequency, and fit them so as to reproduce the quantum-mechanical behavior, with minimal a priori knowledge of the details of the system. We discuss the application of the thermostat to diamond and to ice Ih. We find that results in agreement with path-integral methods can be obtained using only a fraction of the computational effort.

Nuclear quantum effects in solids using a colored-noise thermostat / Ceriotti, M; Bussi, Giovanni; Parrinello, M.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 103:3(2009). [10.1103/PhysRevLett.103.030603]

Nuclear quantum effects in solids using a colored-noise thermostat

Bussi, Giovanni;
2009-01-01

Abstract

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasiharmonic system. By properly fitting the correlation function of the noise, one can vary the fluctuations in positions and momenta as a function of the vibrational frequency, and fit them so as to reproduce the quantum-mechanical behavior, with minimal a priori knowledge of the details of the system. We discuss the application of the thermostat to diamond and to ice Ih. We find that results in agreement with path-integral methods can be obtained using only a fraction of the computational effort.
2009
103
3
030603
http://dx.doi.org/10.1103/PhysRevLett.103.030603
https://arxiv.org/abs/0903.4551
Ceriotti, M; Bussi, Giovanni; Parrinello, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16057
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