| 研究実績の概要 |
The overall aim of the research project was to develop an efficient method for solving the time-dependent Schrodinger equation for atoms and molecules interacting with intense and short laser pulses.
Two main achievements towards this goal have been obtained, (i) an approximation scheme called the "Factorized CI (FactCI) method", applicable to the calculation of many-electron time-dependent wave functions, and (ii) a method called the "time-dependent geminal (TDG) method", which can be used for efficient calculation and analysis of the time-dependent dynamics of few-electron systems with an even number of electrons.
The FactCI method is based on the time-dependent multiconfiguration Hartree-Fock approach, where both the CI coefficients and the molecular orbitals depend on time. In the FactCI method, all configurations are kept in the wave function expansion, but the CI coefficients are approximated by a product expansion. The significance of the method is that both valence-valence and core-valence electron correlation can in principle be described, at a reduced computational cost. Successful applications of the FactCI method have been demonstrated for a Be atom, a C atom, and an H4 molecule.
In the TDG method, the total wave function is written as an antisymmetrized product of two-electron wave functions (geminals). The main significance of the method is that it suggests a novel way to analyze time-dependent electron-electron correlation between pairs of electrons. The TDG method has been successfully applied to a Be atom interacting with a short laser pulse.
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