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

作　　者：冯页新 陈基 李新征 王恩哥 

机构地区：[1]International Center for Quantum Materials and School of Physics,Peking University,Beijing 100871,China [2]School of Physics,Peking University,Beijing 100871,China [3]Collaborative Innovation Center of Quantum Matter,Beijing 100871,China

出　　处：《Chinese Physics B》2016年第1期230-237,共8页中国物理B（英文版）

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

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.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.

关 键 词：ab initio calculations ISOTOPE molecular dynamics hydrogen bonds 

分 类 号：O641.1[理学—物理化学]