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

被引：3
|
作者：
Feng, Yexin [1 ,2 ]
Chen, Ji [1 ,2 ]
Li, Xin-Zheng [2 ,3 ]
Wang, Enge [1 ,2 ,3 ]
机构：
[1] Peking Univ, Int Ctr Quantum Mat, Beijing 100871, Peoples R China
[2] Peking Univ, Sch Phys, Beijing 100871, Peoples R China
[3] Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China
来源：
CHINESE PHYSICS B | 2016年 / 25卷 / 01期
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
ab initio calculations; isotope; molecular dynamics; hydrogen bonds; ATOMIC THEORY; COMPUTATION; SYSTEM; ALGORITHMS; TRANSITION; SIMULATION; EFFICIENT; PROTON; FORCES; POINT;
D O I：
10.1088/1674-1056/25/1/013104
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
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页数：8
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