Development of a novel quantum simulation method on vibrational quantum states of hydrogen bonded molecular systems

2014 Fiscal Year Final Research Report

• Project/Area Number: 23550011
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kanazawa University
• Principal Investigator: MIURA Shinichi 金沢大学, 理工研究域数物科学系, 教授 (10282865)
• Project Period (FY): 2011-04-28 – 2015-03-31
• Keywords: 経路積分法 / 変分経路積分法 / 量子モンテカルロ法 / 分子動力学法 / ハイブリットモンテカルロ法 / 量子クラスター / 水

Outline of Final Research Achievements

A novel quantum simulation method for hydrogen bonded molecular systems has been developed. This method is based on the variational path integral method. In the present study, molecular dynamics and hybrid Monte Carlo methods have been developed for sampling on the variational path integrals. Also, analytical expressions for various quantities associated with the variational path integrals have analytically been obtained for harmonic oscillators. Our novel simulation methods have successfully been applied to hydrogen molecule clusters and a water molecule. It is demonstrated that our method is a promising quantum simulation method for hydrogen bonded molecular systems.

Free Research Field

理論分子科学