Ab initio Path Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

被引：20
|
作者：
Fujita, Takatoshi [1 ,2 ]
Watanabe, Hirofumi [2 ,3 ]
Tanaka, Shigenori [2 ,3 ]
机构：
[1] Kobe Univ, Grad Sch Human Dev & Environm, Nada Ku, Kobe, Hyogo 6578501, Japan
[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan
[3] Kobe Univ, Grad Sch Engn, Nada Ku, Kobe, Hyogo 6578501, Japan
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2009年 / 78卷 / 10期
基金：
日本科学技术振兴机构;
关键词：
ab initio; FMO; PIMD; nuclear quantum effects; hydrogen bonds; water cluster; polypeptide; FMO-MD; WATER; SYSTEMS; SIMULATIONS; ALGORITHMS; PROTEIN; PROTON;
D O I：
10.1143/JPSJ.78.104723
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We have developed an ab initio path integral molecular dynamics method based on the fragment molecular orbital method. This "FMO-PIMD" method can treat both nuclei and electrons quantum mechanically, and is useful to simulate large hydrogen-bonded systems with high accuracy. After a benchmark calculation for water monomer, water trimer and glycine pentamer have been studied using the FMO-PIMD method to investigate nuclear quantum effects on structure and molecular interactions. The applicability of the present approach is demonstrated through a number of test calculations.
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页数：7
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