| Project/Area Number |
14540368
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
物性一般(含基礎論)
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| Research Institution | National Institute of Advanced Industrial Science and Technology |
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Principal Investigator |
KATAGIRI Hideki AIST, Research Institute for Computational Sciences, Senior research scientist, 計算科学研究部門, 主任研究員 (60344206)
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| Co-Investigator(Kenkyū-buntansha) |
ARYASETIAWAN Ferdi AIST, Research Institute for Computational Sciences, Senior research scientist, 主任研究員 (90356387)
ISHIDA Toshimasa Kyoto University, Fukui Institute for Fundamental Chemistry, Associate professor, 福井謙一記念研究センター, 助教授 (50212890)
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| Project Period (FY) |
2002 – 2004
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| Project Status |
Completed (Fiscal Year 2004)
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| Budget Amount *help |
¥3,000,000 (Direct Cost: ¥3,000,000)
Fiscal Year 2004: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 2003: ¥1,000,000 (Direct Cost: ¥1,000,000)
Fiscal Year 2002: ¥1,000,000 (Direct Cost: ¥1,000,000)
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| Keywords | electronic structure theory / excited state / electron correlation / coupled-cluster theory / density functional theory / time-dependent density functional theory / first-principles calculation / polymer / 電子状態 / 第一原理 / 局在化基底 / 第一原理電子状態計算 |
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| Research Abstract |
We have developed a first-principles method for excited states of polymers using gaussian basis sets and proposed other efficient methods for studying excited states of solids, as summarized as the following.
1.A computational method has been developed to calculate excited states of one-dimensional periodic systems using Hartree-Fock crystal orbital theory with gaussian basis sets, coupled-cluster theory, and equation-of-motion coupled-cluster theory. The method makes it possible to calculate excited states of polymers by taking electron correlation effects into accounts with high accuracy. The calculated excitation energies of polyethylene were well comparable with experiments.
2.Two spin-density wave states were found in polydiacetylene between acetylene and butatriene structures from spin-unrestricted density functional calculations. The corresponding potential energy functions were different.
3.A simplified computational method for excited states was proposed using time-dependent density functional theory and Bethe-Salpeter equation based on the assumption of a local electron-hole interaction.
4.A computational method for excited states of strongly-correlated materials was proposed using dynamical mean-field theory and GW approximation. The method was successfully applied to electronic band structure of Ni. The agreement with the experimental band energies was excellent.
5.Exchange-correlation kernel (fxc) in time-dependent density-functional theory was obtained from two-dimensional Hubbard model. By comparison with theoretical excitation spectrum it was demonstrated that fxc has strong energy dependence in the energy regions where there are many-body excitations.
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