| Budget Amount *help |
¥17,160,000 (Direct Cost: ¥13,200,000、Indirect Cost: ¥3,960,000)
Fiscal Year 2021: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2020: ¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2018: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
|
|---|
| Outline of Final Research Achievements |
In this project, we developed an efficient method to employ large-scale first-principles molecular dynamics (FPMD) using the multisite method, which enables us to perform large-scale DFT calculations with accurate local basis sets. The subroutines to calculate the free energy profiles with the large-scale FPMD simulations were also implemented to our linear-scaling DFT code CONQUEST. The developed methods were applied to the theoretical studies on various systems, such as nonperiodic amorphous systems, anti-cancer drug molecules in water, complex domain structures of a ferroelectric material and so on. The program CONQUEST was released to public with the MIT license in 2020 January.
|
