[20a-P04-1~9] 23.1 Joint Session N "Informatics"

[20a-P04-1] Acceleration of Density Functional Theory and Structural Relaxation Calculation by Optimization of SCF Calculation Conditions

〇Eiji Ohta¹, Atsushi Ishikawa² (1.FUJITSU LTD., 2.Toukou Inst.)

Keywords:

Density Functional Theory,Structural Relaxation Calculation,Self-consistent field

Density functional theory (DFT) is a successful theory for calculating the electronic structure of atoms, molecules, and solids. In modern computing environments is difficult significantly improve the computational efficiency of DFT. Acceleration of DFT requires optimization of the computational algorithms. We demonstrate acceleration methods that accelerate DFT and structural relaxation calculation by optimization of convergence conditions for the self-consistent field calculation.