| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2019: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2018: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
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| Outline of Final Research Achievements |
The full potential KKR method that enables us to perform high-accuracy and high-speed calculations of electronic structures of solids was developed. There already exists a full potential KKR method but it relies on the Voronoi decomposition of space, and hence, sacrifices the important KKR feature of high-speed. Also the method is not suitable to calculate atomic forces. To resolve these problems, several different approaches to realize full-potential KKR without the Voronoi decomposition have been tried out int this study. As a result the method stating from muffin-tin KKR and treating the full-potential part in the interstitial as well as its nearby region as perturbing potential was found to be most efficient. The method also can be applied to direct calculation of the atomic forces.
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