Simulation of laser-driven many-electron atoms and molecules

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K17805
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: The University of Tokyo
• Principal Investigator: Loetstedt Erik 東京大学, 大学院理学系研究科(理学部), 助教 (80632984)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 時間依存シミュレーション / シュレーディンガー方程式 / 強光子場科学 / レーザー分子相互作用

Outline of Final Research Achievements

To understand chemical reactions and the formation of chemical bonds, we should understand the motion of electrons within atoms and molecules. Experimentally, the motion of electrons in a molecule can be probed by ultrashort laser pulses, but to interpret the experimental results, theoretical simulation are necessary. The current project aims to develop efficient simulation methods for solving the time-dependent many-electron Schroedinger equation. Two novel methods have been proposed and implemented, (i) The Factorized CI method, in which the matrix of configuration-interaction coefficients is approximated as a product of three smaller matrices, and (ii) the time-dependent geminal method, in which the total wave function is written as an antisymmetrized product of time-dependent two-electron wave functions called geminals. Both methods are applied to the simulation of few-electrons systems such as a beryllium atom interacting with short and intense laser pulses.

Free Research Field

計算化学