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Path integral Brownian chain molecular dynamics; A Simple approximation of quantum vibrational dynamics

Shiga, Motoyuki   

A new approximate method for quantum vibrational dynamics (Brownian chain molecular dynamics: BCMD) based on the path integral method is proposed. Conventional methods such as centroid molecular dynamics and ring polymer dynamics cannot correctly calculate quantum vibration spectra under low temperature conditions. Thus, I introduce an over-damped Langevin equation for the non-centroid degrees of freedom of atoms to suppress unphysical resonances and vibrational rotational couplings, which are the source of the problem. I verify this approximation through applications to infrared absorption spectra of light and heavy water. I also demonstrate the feasibility of ab initio BCMD simulations by the combination with electronic structure theory.

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Category:Chemistry, Multidisciplinary

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