| Project/Area Number |
26410030
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Institute of Physical and Chemical Research |
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Principal Investigator |
SONG Jong-Won 国立研究開発法人理化学研究所, 計算科学研究機構, 客員主管研究員 (70612167)
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| Co-Investigator(Kenkyū-buntansha) |
川島 雪生 国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 (90452739)
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| Project Period (FY) |
2014-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
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| Keywords | LC-DFT(2Gau） / 固体表面の電子状態 / 吸着エネルギー / 個体の励起状態 / DFT / Order-N化 / リニアスケーリング / バンド計算 / バンドエンジニアリング / PBC / TD-DFT |
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| Outline of Final Research Achievements |
In this research project, we succeeded in developing new long-range corrected density functional theory (LC-DFT) with a two Gaussian inter-electronic operator [LC-DFT(2Gau)] which can be simultaneously applied to both periodic and molecular systems with the same accuracy as the LC-DFT and much reduced time cost. We also developed Gaussian multipole screening scheme which is tailored to accelerate Hartree-Fock exchange integrations of Gaussian operator. We found that LC-DFT(2Gau) is nearly 20 times faster than LC-DFT. Then, we applied this LC-DFT(2Gau) to the calculations of CO molecule and Cu surface and found that LC-DFT(2Gau) can reproduce the experimental lattice constant and surface energy of Cu and adsorption energy between CO molecule and Cu surface with high accuracy.
Finally, we installed our LC-DFT(2Gau) into Crystal14 software and we made it possible to calculate excited state of hybrid system with molecule and solid state simultaneously with LC-DFT(2Gau).
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