Seminar by Mr. Yoshihiro Ide
- Date: September 12, 2013 (Thursday)
- Time: 12:15-14:00
- Place: Science Building 3, Room 201
- Title: Electro-protonic wave functions of one-dimensional H2 by time-dependent multiconfiguration expansion
- Abstract: Please see below.
- Remark: As guest speaker of Ultrafast Science Journal Club
Department of Chemistry, School of Science, the University of Tokyo
Electro-protonic wave functions of one-dimensional H2 by time-dependent multiconfiguration expansion
Electro-protonic wave functions of a one-dimensional hydrogen molecule in the ground state are calculated by the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method. By the current MCTDHF method, 99.9 % of the correlation energy is obtained by using the number of grids that is only 4% of those required when using the conventional Born-Huang expansion for obtaining the same amount of the correlation energy.
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