Development of a quantal dynamical theory to take into account particle statistics by time-dependent multi-configuration wave function approach

2014 Fiscal Year Final Research Report

• Project/Area Number: 24655005
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: The University of Tokyo
• Principal Investigator: KATO Tsuyoshi 東京大学, 理学(系)研究科(研究院), 准教授 (10321986)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: multi-configuration / particle statistics / quantal dynamics

Outline of Final Research Achievements

A multi-configuration time-dependent wave function (MCTDWF) theory to treat the quantal dynamics of a deuterated hydrocarbon molecule is formulated. Considering the slow convergence of the MCTDWF with respect to the total number of the configuration functions, we tried to construct new quantal theories showing better performance compared with the conventional MCTDWF theory. We have constructed two new theories: one is regarded as a high precision approximation of the MCTDHF theory, and the other can be an exact theory. By performing the numerical calculations in accordance with these theories, we may expect that time-dependent wave functions with higher precision compared with the conventional MCTDWF calculations are efficiently computed. We have not achieved the parts of the initial proposal related to making MCTDHF code for bosonic system and analyzing the numerical results in terms of particle statistics, we now have strong tools to approach to the final goal of the proposal.

Free Research Field

量子動力学理論