| Project/Area Number |
11166215
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | The University of Tokyo |
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Principal Investigator |
HIRAO Kimihiko Graduate School of Engineering, Professor, 大学院・工学系研究科, 教授 (70093169)
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| Co-Investigator(Kenkyū-buntansha) |
TSUNEDA Takao Graduate School of Engineering, Assistant Professor, 大学院・工学系研究科, 助手 (20312994)
NAKAJIMA Takahito Graduate School of Engineering, Asisistant Professor, 大学院・工学系研究科, 助手 (10312993)
NAKANO Haruyuki Graduate School of Engineering, Associate Professor, 大学院・工学系研究科, 助教授 (90251363)
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| Project Period (FY) |
1999 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥15,900,000 (Direct Cost: ¥15,900,000)
Fiscal Year 2001: ¥5,900,000 (Direct Cost: ¥5,900,000)
Fiscal Year 2000: ¥6,000,000 (Direct Cost: ¥6,000,000)
Fiscal Year 1999: ¥4,000,000 (Direct Cost: ¥4,000,000)
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| Keywords | MRMP / CASVB / Excited states / Alternant hydrocarbon / porphyrin / OP / DK3 / OCAS-SCF / 分子物理化学 / 電子相関問題 / 電子状態理論 / 多配置摂動法 / MRMP法 / 相対論効果 / RESC法 / QCASSCF法 |
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| Research Abstract |
We are aiming at developing accurate molecular theory on systems containing hundreds of atoms. We carried out our research in the following three directions : (I) development of new ab initio theory, particularly multireference-based perturbation theory, (ii) development of molecular theory including relativistic effects, and (iii) development of exchange and correlation functionals in density functional theory In order to treat large systems, we derived perturbation theory based on the quasi-complete active space (QCAS) SCF wave function. The efficient algorithm was developed for perturbation theory starting from the- general MC-SCF reference function. We proposed 2-component RESC and the higher-order Douglas-Kroll (DK) Hamiltonians. RESC and third-order DK. Methods can easily be incorporated into any ab initio and DFT theory, and proved to be efficient, numerically stable, and reliable. We developed a highly efficient computational scheme for solving 4-component Dirac-Hartree-Fock and Dirac-Kohn-Sham equations. In the DFT study, we proposed a parameter-free exchange functional. Recently we derived a transversing physical connection among kinetic, exchange, and correlation functionals.
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