期刊
PHYSICAL REVIEW LETTERS
卷 103, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.030603
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资金
- PIMD
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.
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