Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

doi:10.1088/1674-1056/25/1/013104

Abstract

The hydrogen bond (HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous, and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects (NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice.

Keywords: ab initio calculations isotope molecular dynamics hydrogen bonds

Received: 21 May 2015
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	67.63.-r	(Hydrogen and isotopes)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
	82.30.Rs	(Hydrogen bonding, hydrophilic effects)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11275008, 91021007, and 10974012) and the China Postdoctoral Science Foundation (Grant No. 2014M550005).

Corresponding Authors: Xin-Zheng Li
E-mail: xzli@pku.edu.cn

Cite this article:

Yexin Feng(冯页新), Ji Chen(陈基), Xin-Zheng Li(李新征), Enge Wang(王恩哥) Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds 2016 Chin. Phys. B 25 013104

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