Multielectron dynamics in intense laser fields: time-dependent multiconfiguration wavefunction theory

2016 Fiscal Year Final Research Report

• Project/Area Number: 26390076
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Optical engineering, Photon science
• Research Institution: The University of Tokyo
• Principal Investigator: Sato Takeshi 東京大学, 大学院工学系研究科(工学部), 特任講師 (30507091)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 高強度レーザー / 超高速科学 / 第一原理計算 / 多配置波動関数理論

Outline of Final Research Achievements

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method exactly describes multielectron dynamics in atoms and molecules. However, the computational cost of MCTDHF method scales exponentially with respect to the number of electrons N, hampering applications to large-scale systems. To solve this problem we have developed the TD-CASSCF method in the previous work. This work further introduces the TD-ORMAS method which can flexibly control the cost/accuracy balance, enabling accurate simulations of multielectron systems which were previously inaccessible. We also developed efficient program code for three-dimensional first-principle Hamiltonian, and succeeded in the accurate calculation of high harmonic spectra of He, Be, Ne atoms and water molecules for the first time.

Free Research Field

量子科学