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The development of density functional theory which can describe excited electronic state of hybrid system with both molecule and periodic solid state and its applications

Research Project

Project/Area Number 26410030
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionInstitute of Physical and Chemical Research

Principal Investigator

SONG Jong-Won  国立研究開発法人理化学研究所, 計算科学研究機構, 客員主管研究員 (70612167)

Co-Investigator(Kenkyū-buntansha) 川島 雪生  国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 (90452739)
Project Period (FY) 2014-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2015: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2014: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
KeywordsLC-DFT(2Gau) / 固体表面の電子状態 / 吸着エネルギー / 個体の励起状態 / DFT / Order-N化 / リニアスケーリング / バンド計算 / バンドエンジニアリング / PBC / TD-DFT
Outline of Final Research Achievements

In this research project, we succeeded in developing new long-range corrected density functional theory (LC-DFT) with a two Gaussian inter-electronic operator [LC-DFT(2Gau)] which can be simultaneously applied to both periodic and molecular systems with the same accuracy as the LC-DFT and much reduced time cost. We also developed Gaussian multipole screening scheme which is tailored to accelerate Hartree-Fock exchange integrations of Gaussian operator. We found that LC-DFT(2Gau) is nearly 20 times faster than LC-DFT. Then, we applied this LC-DFT(2Gau) to the calculations of CO molecule and Cu surface and found that LC-DFT(2Gau) can reproduce the experimental lattice constant and surface energy of Cu and adsorption energy between CO molecule and Cu surface with high accuracy.
Finally, we installed our LC-DFT(2Gau) into Crystal14 software and we made it possible to calculate excited state of hybrid system with molecule and solid state simultaneously with LC-DFT(2Gau).

Report

(5 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (44 results)

All 2017 2016 2015 2014 Other

All Int'l Joint Research (1 results) Journal Article (20 results) (of which Int'l Joint Research: 10 results,  Peer Reviewed: 18 results,  Open Access: 1 results,  Acknowledgement Compliant: 9 results) Presentation (23 results) (of which Int'l Joint Research: 3 results,  Invited: 8 results)

  • [Int'l Joint Research] University of Torino/Department of Chemistry(Italy)

    • Related Report
      2017 Annual Research Report
  • [Journal Article] Facile Supramolecular Processing of Carbon Nanotubes and Polymers for Electromechanical Sensors2017

    • Author(s)
      Kim Chae Bin、Jeong Ki Beom、Yang Beom Joo、Song Jong-Won、Ku Bon-Cheol、Lee Seunghyun、Lee Seoung-Ki、Park Chiyoung
    • Journal Title

      Angewandte Chemie

      Volume: 129 Issue: 51 Pages: 16398-16403

    • DOI

      10.1002/ange.201708111

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Solvent Dependence of Double Proton Transfer in the Formic Acid?Formamidine Complex: Path Integral Molecular Dynamics Investigation2017

    • Author(s)
      Kungwan Nawee、Ngaojampa Chanisorn、Ogata Yudai、Kawatsu Tsutomu、Oba Yuki、Kawashima Yukio、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 39 Pages: 7324-7334

    • DOI

      10.1021/acs.jpca.7b07010

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water-Methanol Mixtures2017

    • Author(s)
      Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano
    • Journal Title

      J. Comput. Chem.

      Volume: 38 Issue: 28 Pages: 2411-2419

    • DOI

      10.1002/jcc.24902

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Correlation functional in screened-exchange density functional theory procedures2017

    • Author(s)
      Chan Bun、Kawashima Yukio、Hirao Kimihiko
    • Journal Title

      Journal of Computational Chemistry

      Volume: 38 Issue: 27 Pages: 2307-2315

    • DOI

      10.1002/jcc.24882

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Assessment of Range-separated Functionals in the Presence of Implicit Solvent: Computation of Oxidation Energy, Reduction Energy and Orbital Energy2017

    • Author(s)
      A. Boruah, M. Borpuzari, Y. Kawashima, K. Hirao, R. Kar
    • Journal Title

      J. Chem. Phys.

      Volume: 146 Issue: 16 Pages: 164102-164102

    • DOI

      10.1063/1.4981529

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets2017

    • Author(s)
      Y. Kawashima, K. Hirao
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 121 Pages: 2035-2045

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Best of density-functional-based methods on intermolecular interaction energies2016

    • Author(s)
      D. E. Taylor, J. G. Angyan, G. Galli, C. Zhang, F. Gygi, K. Hirao, J. W. Song, K. Rahul, O. A. von Lilienfeld, R. Podeszwa, I. W. Bulik, T. M. Henderson, G. E. Scuseria, J. Toulouse, R. Peverati, D. G. Truhlar, K. Szalewicz
    • Journal Title

      J. Chem. Phys.

      Volume: 145 Issue: 12 Pages: 124105-124105

    • DOI

      10.1063/1.4961095

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an <b><i>ab initio</i></b> Path Integral Molecular Dynamics Study2016

    • Author(s)
      Y. Kawashima, K. Sawada, T. Nakajima, M. Tachikawa
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 15 Issue: 5 Pages: 203-209

    • DOI

      10.2477/jccj.2016-0043

    • NAID

      130006892715

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations2016

    • Author(s)
      Bun Chan, J.-W. Song, Y. Kawashima, and K. Hirao
    • Journal Title

      Journal of Computational Chemistry

      Volume: 37 Issue: 14 Pages: 1306-1312

    • DOI

      10.1002/jcc.24327

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes2016

    • Author(s)
      B. Chan, Y. Kawashima, M. Katouda, T. Nakajima, K. Hirao
    • Journal Title

      Journal of the American Chemical Society

      Volume: 138 Issue: 4 Pages: 1420-1429

    • DOI

      10.1021/jacs.5b12518

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Towards the Complete Range Separation of Non-Hybrid Exchange-Correlation Functional2015

    • Author(s)
      B. Chan, J. W. Song, Y. Kawashima, K. Hirao
    • Journal Title

      J. Comp. Chem.

      Volume: 36 Issue: 12 Pages: 871-877

    • DOI

      10.1002/jcc.23867

    • Related Report
      2015 Research-status Report 2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] Molecules relevant for organic photovoltaics: a range-separated density functional study2015

    • Author(s)
      R. Kar, M. P. Borpuzari, J.-W. Song, and K. Hirao
    • Journal Title

      Molecular Physics

      Volume: 113 Issue: 19-20 Pages: 2930-2938

    • DOI

      10.1080/00268976.2015.1059512

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator LC-omega PBE(2Gau)2015

    • Author(s)
      J.-W. Song and K. Hirao
    • Journal Title

      Journal of Chemical Physics

      Volume: 143 Issue: 14 Pages: 144112-144112

    • DOI

      10.1063/1.4932687

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional2015

    • Author(s)
      J.-W. Song and K. Hirao
    • Journal Title

      Journal of Chemical Physics

      Volume: 143 Issue: 2 Pages: 024102-024102

    • DOI

      10.1063/1.4923264

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1-C5 oxygenates2015

    • Author(s)
      A. M. El-Nahas, J. M. Simmie, A. H. Mangood, K. Hirao, J.-W. Song, M. A. Watson, T. Taketsugu, and N. Koga
    • Journal Title

      Molecular Physics

      Volume: 113 Issue: 13-14 Pages: 1630-1635

    • DOI

      10.1080/00268976.2014.1002552

    • Related Report
      2015 Research-status Report 2014 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical vibrational spectra of OH-(H2O)2: Effect of quantum distribution and vibrational coupling2015

    • Author(s)
      Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 38 Pages: 25505-25515

    • DOI

      10.1039/c5cp03632a

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2+ (M = Ti, Sn and Sc): critical assessment on the performance of density functionals2015

    • Author(s)
      M. Sumimoto, Y. Kawashima, K. Hori, H. Fujimoto
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 9 Pages: 6478-6483

    • DOI

      10.1039/c4cp05645k

    • Related Report
      2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Long-range Corrected Density Functional Theory with Linearly-Scaled HF exchange2015

    • Author(s)
      J.-W. Song and K. Hirao
    • Journal Title

      AIP Conference Proceedings

      Volume: 1702 Pages: 090062-090062

    • DOI

      10.1063/1.4938870

    • Related Report
      2015 Research-status Report
    • Acknowledgement Compliant
  • [Journal Article] Molecules relevant for Organic Photovoltaics: A Range Separated Density Functional Study2015

    • Author(s)
      R. Kar, M. P. Borpuzari, J.-W. Song, and K. Hirao
    • Journal Title

      Molecular Physics

      Volume: 印刷中

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Long-range Corrected Density Functional Theory with Linearly-Scaled HF exchange2015

    • Author(s)
      J.-W. Song, M. A. Watson, and K. Hirao
    • Journal Title

      AIP Conference Proceedings

      Volume: 印刷中

    • Related Report
      2014 Research-status Report
    • Acknowledgement Compliant
  • [Presentation] Development of DFT functional applicable to large molecular and periodic systems2017

    • Author(s)
      Jong-Won Song
    • Organizer
      120st General Meeting of the Korean Chemical Society
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Quantum Chemical Investigations of Intermolecular Binidng Energy between Carbon Nano-tube and Aromatic Molecules2017

    • Author(s)
      Dae-Hwan Ahn and Jong-Won Song
    • Organizer
      120st General Meeting of the Korean Chemical Society
    • Related Report
      2017 Annual Research Report
  • [Presentation] Density Functional study on metal Ion Selectivity of Thiophene Derivative Compounds2017

    • Author(s)
      Jin-Jae Lee, Seung Hyun Chang and Jong-Won Song
    • Organizer
      120st General Meeting of the Korean Chemical Society
    • Related Report
      2017 Annual Research Report
  • [Presentation] Investigation of Reaction Paths for the Isomerization Reaction of A Solvaochromic Mercyanine Dye2017

    • Author(s)
      Chun-Jae You, Jin-Jae Lee, Tae-Jong Kang and Jong-Won Song
    • Organizer
      Daegu-Saga-Soochow University International Joint Symposium
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Inside or Outside?: Quantum Chemical Studies on Intermolecular Binding Energy between Carbon Nano-tube and Aromatic Molecules2017

    • Author(s)
      Dae-Hwan Ahn and Jong-Won Song
    • Organizer
      Daegu-Saga-Soochow University International Joint Symposium
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theory: A New partitioning scheme to model dispersion coefficients. Application: Study of thermochromic properties of PDAs via TD-DFT.2017

    • Author(s)
      Ucak V. Umit and Jong-Won Song
    • Organizer
      Daegu-Saga-Soochow University International Joint Symposium
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 周期境界条件を課した長距離補正密度汎関数法の計算2017

    • Author(s)
      川島雪生、平尾公彦
    • Organizer
      第11回分子科学討論会2017仙台
    • Related Report
      2017 Annual Research Report
  • [Presentation] Toward path integral molecular dynamics simulation of biomolecules”,2017

    • Author(s)
      川島雪生
    • Organizer
      3rd Japan-Thai workshop on Theoretical and Computational Chemistry
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] 長距離補正密度汎関数法を用いた結晶系の電子状態計算へ向けて2017

    • Author(s)
      川島雪生
    • Organizer
      第65回量子物理化学セミナー
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] HPC を用いた電子状態計算に基づく分子動力学シミュレーション2017

    • Author(s)
      川島雪生
    • Organizer
      第1回近畿大学生物理工学部HPC シンポジウム
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] NTChemを用いたab initio分子動力学シミュレーション2017

    • Author(s)
      川島雪生
    • Organizer
      第8回NTChemワークショップ
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Toward path integral molecular dynamics simulation of biomolecules2016

    • Author(s)
      Y. Kawashima
    • Organizer
      2nd Japan-Thai workshop on Theoretical and Computational Chemistry 2016
    • Place of Presentation
      Yokohama City University in Yokohama, Kanagawa, Japan
    • Year and Date
      2016-09-21
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] 長距離補正密度汎関数法を用いた結晶系の計算2016

    • Author(s)
      川島雪生、平尾公彦
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸ファッションマート(兵庫県神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] NTChemとスパコンを用いた大規模フラーレン分子の高精度計算2016

    • Author(s)
      川島雪生
    • Organizer
      第5回NTChemワークショップ
    • Place of Presentation
      秋葉原UDX(東京都千代田区)
    • Year and Date
      2016-03-09
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Ab initio quantum chemical computational study on metal ion selectivity of thiophene derivative compounds2016

    • Author(s)
      Tae Hwan Kim, Seung Hyun Chang and Jong-Won Song
    • Organizer
      Conference of Korean Society for Imaging Science and Technology
    • Place of Presentation
      Bukyung Unv. in Busan, Korea
    • Related Report
      2016 Research-status Report
  • [Presentation] Adsorption energy calculations using long-range corrected density functional theory between CO and metal system2015

    • Author(s)
      J.-W. Song, H. Kawai, K. Yamashita, and K. Hirao
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学(東京都大田区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] 長距離補正密度汎関数法の高速化アルゴリズムの開発2015

    • Author(s)
      川島雪生、平尾公彦
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学(東京都大田区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] MPc2およびMPc2+(M=Ti, Nb)の分子物性に関する理論的研究2015

    • Author(s)
      隅本倫徳、濱本信次、川島雪生、堀憲次、藤本斉
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学(東京都大田区)
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] ガウス関数を用いた長距離補正密度汎関数法の加速化2015

    • Author(s)
      J.-W. Song and K. Hirao
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪大学(大阪府豊中市)
    • Year and Date
      2015-05-20
    • Related Report
      2015 Research-status Report
  • [Presentation] Long-range Corrected Density Functional Theory with Linearly-Scaled HF exchange2015

    • Author(s)
      J.-W. Song and K. Hirao
    • Organizer
      ICCMSE (2015)
    • Place of Presentation
      Metropolitan Hotel, Athens, GREECE
    • Year and Date
      2015-03-23
    • Related Report
      2014 Research-status Report
  • [Presentation] Development of DFT functional applicable to large molecular and periodic systems2015

    • Author(s)
      J.-W. Song
    • Organizer
      CJK-WTCC-II conference (2015)
    • Place of Presentation
      RIKEN AICS, Kobe, Japan
    • Year and Date
      2015-01-23
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Efficient evaluation of short-range Gaussian attenuation Hartree-Fock exchange for periodic systems and large molecules2014

    • Author(s)
      J.-W. Song, M. A. Watson, and K. Hirao
    • Organizer
      Molecular Electronic Structure (2014)
    • Place of Presentation
      Amasya University, Amasya, TURKEY
    • Year and Date
      2014-09-03
    • Related Report
      2014 Research-status Report
  • [Presentation] 長距離補正密度汎関数法による分子内電荷移動励起と分子間電荷移動励起の違いの解明2014

    • Author(s)
      J.-W. Song and K. Hirao
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      名古屋大学、名古屋、日本
    • Year and Date
      2014-05-23
    • Related Report
      2014 Research-status Report

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Published: 2014-04-04   Modified: 2019-03-29  

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