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Conferences > UP > 2014 > 07.Mon.P1 > 07.Mon.P1.16

Natural Orbitals and Potential Curves within the Framework of Extended Multi-configuration Time-dependent Hartree-Fock Method

Yoshihiro Ide, Tsuyoshi Kato, and Kaoru Yamanouchi

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Abstract

The extended multi-configuration time-dependent Hartree-Fock method is proposed to calculate time-dependent wave functions. By constructing the ground-state wave function of one-dimensional H2 by imaginary time-propagation, the natural orbitals and the potential energy curves were derived.

© 2014 Optical Society of America

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