3項間漸化式法に基づく実時間発展TDHF/TDDFT の効率的計算

抄録

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.