Development of Density Functional Theory

2016 Fiscal Year Final Research Report

• Project/Area Number: 23225001
• Research Category: Grant-in-Aid for Scientific Research (S)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Hirao Kimihiko 国立研究開発法人理化学研究所, 計算科学研究機構, 機構長 (70093169)
• Co-Investigator(Kenkyū-buntansha): 常田 貴夫 山梨大学, 総合研究部, 教授 (20312994)
• Project Period (FY): 2011-04-01 – 2016-03-31
• Keywords: 密度汎関数法 / 長距離補正 / 光反応 / 励起状態 / 計算化学

Outline of Final Research Achievements

Long-range corrected density functional theory (LC-DFT) solved many difficult problems of the conventional DFT. Accurate results can be obtained in terms of the reproduction of atomization energies, barrier heights, reaction enthalpies, geometrical properties, excitation energies and corresponding oscillator strengths over a wide range of molecular systems. Moreover, LC successfully provides a good description of linear and nonlinear polarizabilities of long-chain molecules and weak intermolecular interactions such as van der Waals interactions. LC-DFT satisfies the Koopmans’ theorem. LC-DFT is useful but demanding. The purpose of this project is to establish LC-DFT as a fundamental theory for molecular systems. We developed new theories including a definitive photochemical theory and devised new algorithms for large-scale molecular systems. The newly developed LC-DFT is successfully applied to various molecular properties. We significantly expanded the applicability of LC-DFT.

Free Research Field

理論化学