| Budget Amount *help |
¥215,150,000 (Direct Cost: ¥165,500,000、Indirect Cost: ¥49,650,000)
Fiscal Year 2015: ¥38,350,000 (Direct Cost: ¥29,500,000、Indirect Cost: ¥8,850,000)
Fiscal Year 2014: ¥38,350,000 (Direct Cost: ¥29,500,000、Indirect Cost: ¥8,850,000)
Fiscal Year 2013: ¥40,560,000 (Direct Cost: ¥31,200,000、Indirect Cost: ¥9,360,000)
Fiscal Year 2012: ¥42,640,000 (Direct Cost: ¥32,800,000、Indirect Cost: ¥9,840,000)
Fiscal Year 2011: ¥55,250,000 (Direct Cost: ¥42,500,000、Indirect Cost: ¥12,750,000)
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| 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.
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