open access

https://hdl.handle.net/2115/95118

Time-dependent Hartree-Fock-Bogoliubov method for molecular systems : An alternative excited-state methodology including static electron correlation

英語

Bond dissociation

2024-04

Elsevier

Chemical physics letters

816

140386

The Hartree-Fock-Bogoliubov (HFB) method, an efficient way to treat static electron correlations, has been applied to molecular systems in the ground state. In this letter, we propose a time-dependent (TD) HFB method for treating the excited states of molecules with static correlations at a reasonable computational cost. To avoid electron number violations, we also consider the canonical basis variant of the TDHFB method proposed by Ebata et al. Results of calculations for the elongated hydrogen molecule reveal that the TDHFB method can partially incorporate two-electron excited determinants.

学術雑誌論文

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