Development of Higher-Order Analytic Derivatives and Applications to Large Systems
| Project/Area Number |
17K14436
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | 計算化学 / 量子化学 / 解析的微分 |
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| Outline of Final Research Achievements |
The main purpose of this study is to make it possible to simulate infrared and non-resonance Raman spectra by implementing higher-order analytic derivatives for the density-functional tight-binding method. These simulations have been realized indeed, and those by the LC-DFTB method, which includes long-range corrections, have been done too. Additionally, excited state calculations using the LC-DFTB method and analytic first-order derivatives for a multireference perturbation theory have been realized.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究課題で開発した計算手法は、これまで計算できなかった規模でのシミュレーションを可能にする。このため、従来より大きな分子に対して、実験で得られる赤外分光・非共鳴ラマンスペクトルの比較が可能となりうる。
また励起状態計算は、光が関与する化学反応に関わっている。特に蛍光はデバイスのみならず生体系での応用も期待されている。本研究課題で開発した計算手法は、発光や失活機構の解明や分子デザインに役立つ可能性がある。
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Report
(4 results)
Research Products
(14 results)
