Direct Determination of Discrete Harmonic Bath Parameters from Molecular Dynamics Simulations

作者：Walters Peter L; Allen Thomas C; Makri Nancy^*

来源：Journal of Computational Chemistry, 2017, 38(2): 110-115.

DOI：10.1002/jcc.24527

• harmonic bath
• linear response
• spectral density
• bath discretization
• quantum-classical path integral

We present a direct procedure for determining the parameters of a discrete harmonic bath modeling the influence of a complex condensed phase environment on the system of interest. The procedure employs an efficient discretization of the spectral density into modes that correspond to equal fractions of the reorganization energy. The new procedure uses directly the classical correlation available from molecular dynamics calculations) as input, avoiding numerical computation of the spectral density by means of a discrete Fourier transform. Convergence is obtained using a shorter time length of the correlation function, leading to significant computational savings.

• 出版日期2017-1-15