The development of density functional theory which can describe excited electronic state of hybrid system with both molecule and periodic solid state and its applications

2017 Fiscal Year Final Research Report

• Project/Area Number: 26410030
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Institute of Physical and Chemical Research
• 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)
• 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)
• Project Period (FY): 2014-04-01 – 2018-03-31
• 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

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).

Free Research Field

密度汎関数の開発や適用