紀要論文

虚数時間発展法による電子状態計算の実用化

Practical Approach of the Electronic Structure Calculation using the Imaginary Time Evolution

jpn

24321192

https://doi.org/10.15002/00026282

法政大学大学院情報科学研究科

法政大学大学院紀要. 情報科学研究科編

18

1

4

2023-03-24

Version of Record

In this paper, we propose an imaginary-time evolution method to obtain self-consistent static electronic states according to real-time TDDFT calculations. This method provides very good convergence accuracy and stability with respect to the ground state, as well as by a large number of computational steps due to obtain all states to evolve simultaneously. Also, we can get a diffusion equation from this method as same as the real-time TDDFT and can probably unify these time-evolution calculations in the same framework which is used in electronic structure calculations. In this study, we show that this method is effective in practical electronic state calculations. We will show several improvements and calculations with the computational process using the imaginary time evolution method in combination with the conventional DFT algorithm for practical use. The results of calculations of systems such as hydrogen atoms, hydrogen molecules and ethylene can show the computational efficiency and accuracy of this method, which probably improve traditional self-consistent electronic structure calculations for practical systems.

Article

AA12746425