Real-Time TDHF/TDDFT Calculation with Efficient Time-Evolution  Based on Three-Term Recurrence Relation

AKAMA Tomoko, SATO Kiho, NANBU Shinkoh

doi:10.2477/jccj.2014-0024

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Real-Time TDHF/TDDFT Calculation with Efficient Time-Evolution Based on Three-Term Recurrence Relation

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AKAMA Tomoko

Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo, 102-8554, JAPAN
SATO Kiho

Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo, 102-8554, JAPAN
NANBU Shinkoh

Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioi-Cho, Chiyoda-ku, Tokyo, 102-8554, JAPAN

Bibliographic Information

Other Title

3項間漸化式法に基づく実時間発展TDHF/TDDFT の効率的計算

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Description

The real-time propagation (RT) of time-dependent Hartree-Fock (TDHF) method and time-dependent density functional theory (TDDFT) have been applied to describing electron dynamics. However, RT-TDHF/TDDFT calculations are computationally demanding. We have developed and implemented RT-TDHF/TDDFT based on the three-term recurrence relation (3TRR) to accelerate time-evolution procedure. 3TRR achieved an efficient time-evolution of electron dynamics.

Journal

Journal of Computer Chemistry, Japan

Journal of Computer Chemistry, Japan 13 (3), 184-186, 2014

Society of Computer Chemistry, Japan

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