Theoretical Study on New Optical Functional Material by Unified Simulation Techniques
| Project/Area Number |
15310105
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Microdevices/Nanodevices
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| Research Institution | Toyohashi University of Technology |
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Principal Investigator |
SEKINO Hideo Toyohashi University of Technology, Graduate school of Engineering, Professor, 大学院・工学研究科, 教授 (40335104)
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| Co-Investigator(Kenkyū-buntansha) |
KURITA Noriyuki Toyohashi University of Technology, Engineering, Associate Professor, 工学部, 助教授 (40283501)
SUMI Tomonari Toyohashi University of Technology, Graduate school of Engineering, Research Associate, 大学院・工学研究科, 助手 (40345955)
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| Project Period (FY) |
2003 – 2004
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| Project Status |
Completed (Fiscal Year 2004)
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| Budget Amount *help |
¥13,300,000 (Direct Cost: ¥13,300,000)
Fiscal Year 2004: ¥6,000,000 (Direct Cost: ¥6,000,000)
Fiscal Year 2003: ¥7,300,000 (Direct Cost: ¥7,300,000)
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| Keywords | Optical functional materials / Pair Interaction Approximation (FMO) / DFT / Long Range Correction / Delocalization of an excess electron / Azo-dendrimer / Anomalous expansion / デンドリマー / CPHF / CPDFT / アゾデンドリマー / 非経験的分子軌道計算 / 分極率 |
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| Research Abstract |
Pair interaction approximation (Fragment Molecular Orbital Theory:FMO) is applied for developing a quantum chemical ; program system for evaluating optical property of large molecular systems. A new functional for accounting weak force such as van der Waals is introduced Further a long standing problem of Density Functional Theory for evaluating polarizability of large molecules is resolved by introducing a long range correction in exchange functional. The non-empirical calculations are performed for evaluation of linear and non-linear optical properties of Azo-dendrimer using response theory within the FMO framework. Simple addition rule with a quantum correction between units representing partial charge transfer is found. A unified density functional theory for solvation is formulated for quantum and classical particle admixtures. The theory is successfully applied for the problems such as delocalization of excess electron in fluids, anomalous behavior of polymer chain in supercritical solvents and an remarkable increase of positron annihilation rate in supercritical fluid.
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Report
(3 results)
Research Products
(45 results)
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[Journal Article] Density Functional Calculations on the Interaction between Catabolite Activator Protein and Cyclic AMP Using the Fragment Molecular Orbital Method2005
Author(s)
Sugiki, S., Matsuoka, M., Usuki, R., Sengoku, Y., Kurita, N., Sekino, H., Tanaka, S.
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Journal Title
J.Theoretical and Computational Chemistry 4
Pages: 1-13
Description
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