Development of novel simulation methods for excited-state reaction dynamics in condensed phases

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550022
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: YAMAMOTO Takeshi 京都大学, 理学(系)研究科(研究院), 助教 (30397583)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 溶液反応 / 自由エネルギー / QM/MM / 励起状態

Outline of Final Research Achievements

Excited state dynamics in condensed phases can be studied by QM/MM methods; however, there exist two major problems related to the accuracy of electronic structure theory and a sufficient sampling of system trajectories. In this study we investigated three methods for dealing with this problem: (1) Application of dynamical mean-field method to the solvent dynamics; (2) Approximate way to describe electronic relaxation from excited states based on chain-of-replicas methods; and (3) Efficient QM/MM method based on solute coordinate R and solvent potential V.

Free Research Field

理論化学