Development of Higher-Order Analytic Derivatives and Applications to Large Systems

• Project/Area Number: 17K14436
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: Nishimoto Yoshio 京都大学, 理学研究科, 助教 (20756811)
• Project Period (FY): 2017-04-01 – 2020-03-31
• Project Status: Completed (Fiscal Year 2019)
• Budget Amount: ¥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)
• Keywords: 計算化学 / 量子化学 / 解析的微分

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.

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。

Research Products

• [Journal Article] Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methods (2020)
  • Author(s): Yoshio Nishimoto
  • Journal Title: Chemical Physics Lestters Volume: 744 Pages: 137219-137219
  • DOI: 10.1016/j.cplett.2020.137219
  • Peer Reviewed
• [Journal Article] Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model (2019)
  • Author(s): Yoshio Nishimoto
  • Journal Title: The Journal of Physical Chemistry A Volume: 123 Issue: 26 Pages: 5649-5659
  • DOI: 10.1021/acs.jpca.9b03713
  • NAID: 120006708242
  • Peer Reviewed
• [Journal Article] Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2) (2019)
  • Author(s): Yoshio Nishimoto
  • Journal Title: The Journal of Chemical Physics Volume: 151 Issue: 11 Pages: 114103-114103
  • DOI: 10.1063/1.5115819
  • Peer Reviewed / Open Access
• [Journal Article] The FMO-DFTB Method (2019)
  • Author(s): Yoshio Nishimoto and Stephan Irle
  • Journal Title: Recent advances of the fragment molecular orbital method Volume: -
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding (2018)
  • Author(s): Y. Nishimoto, D. G. Fedorov
  • Journal Title: J. Chem. Phys. Volume: 148 Issue: 6 Pages: 064115-064115
  • DOI: 10.1063/1.5012935
  • Peer Reviewed
• [Journal Article] Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems (2017)
  • Author(s): Yoshio Nishimoto
  • Journal Title: The Journal of Chemical Physics Volume: 146 Issue: 8 Pages: 084101-084101
  • DOI: 10.1063/1.4976551
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] 多参照摂動理論（PC-NEVPT2）による解析的勾配の開発 (2019)
  • Author(s): 西本 佳央
  • Organizer: 第22回理論化学討論会
• [Presentation] PC-NEVPT2による解析的微分 (2019)
  • Author(s): 西本 佳央
  • Organizer: 第13回分子科学討論会
• [Presentation] Analytic First-Order derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2) (2019)
  • Author(s): Yoshio Nishimoto
  • Organizer: Asia-Pacific Association of Theoretical and Computational Chemists 2019
  • Int'l Joint Research
• [Presentation] 長距離補正時間依存密度汎関数強束縛法を用いた理論開発 (2019)
  • Author(s): 西本 佳央
  • Organizer: 日本化学会 第99春季年会 (2019)
• [Presentation] ナノ材料への応用へ向けたフラグメント分子軌道法と密度汎関数強束縛法を用いた理論開発 (2018)
  • Author(s): 西本 佳央、フェドロフ ドミトリ
  • Organizer: 第12回分子科学討論会
• [Presentation] 時間依存密度汎関数強束縛法を用いた理論開発 (2018)
  • Author(s): 西本 佳央
  • Organizer: 日本コンピュータ化学会2018秋季年会
• [Presentation] 巨大拡張系への応用に向けた小数軌道占有数を用いた解析的三次微分 (2017)
  • Author(s): 西本佳央
  • Organizer: 第20回理論化学討論会
• [Presentation] Analytic Hyperpolarizability and Polarizability Derivative with Fractional Occupation Numbers for Large Extended Systems (2017)
  • Author(s): Yoshio Nishimoto
  • Organizer: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists
  • Int'l Joint Research