Nuclear quantum effects in solids using a colored-noise thermostat

Details Nuclear quantum effects in solids using a colored-noise thermostat Nuclear quantum effects in solids using a colored-noise thermostat

2009-03-26

arxiv.org/abs/0903.4551v1

Ceriotti, Bussi, and Parrinello, Phys. Rev. Lett. 103, 030603 (2009)

Physics

Condensed Matter

Statistical Mechanics

submitted for publication

Scientific paper

10.1103/PhysRevLett.103.030603

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic 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 molecular dynamics can be obtained using only a fraction of the computational effort.

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