Efficient simulation of coupled electronic and nuclear motion in molecules in intense laser fields

2021 Fiscal Year Final Research Report

• Project/Area Number: 18K05024
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• 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), 准教授 (80632984)
• Project Period (FY): 2018-04-01 – 2022-03-31
• Keywords: TDSE / 電子-核相関 / 時間依存ダイナミックス

Outline of Final Research Achievements

The purpose of the present research project has been to develop an efficient method for the simulation of the quantum mechanical time-dependent dynamics of molecules in intense laser fields. The far-reaching goal is to have a method which can simulate both dissociation, vibrational excitation, electronic excitation, and ionization within the same theoretical framework. As a result of the current research, I showed that the simplest molecule, H2+, interacting with an intense laser field could be well simulated with the extended multiconfiguration time-dependent Hartree-Fock (Ex-MCTDHF) method, thereby providing a first step towards a complete and general theory of time-dependent laser-molecule interaction.
As a side project, I calculated accurate tunneling ionization rates of two-electron atomic ions. The ionization rates can be used in combination with experimental measurements to measure the focal intensity of strong laser pulses.

Free Research Field

計算化学

Academic Significance and Societal Importance of the Research Achievements

拡張多配置時間依存ハートリーフォック法は、分子解離、振動励起、電子励起、およびイオン化を正確にシミュレーション出来ることを実証することにより、レーザーと分子の相互作用の一般的かつ有望なシミュレーション方法であることを示した。
多配置時間依存ハートリーフォック法を使って計算した二電子原子イオンのトンネルイオン化の速度は、実験で測定したイオンの収量と組み合わせて、強レーザーパルスの強度を推定することが出来る。