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Development of a unified and accurate first-principles method to calculate electronic excited states and dynamics for isolated and crystal systems

Research Project

Project/Area Number 18H01939
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionYokohama National University

Principal Investigator

Ohno Kaoru  横浜国立大学, 大学院工学研究院, 教授 (40185343)

Project Period (FY) 2018-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥17,680,000 (Direct Cost: ¥13,600,000、Indirect Cost: ¥4,080,000)
Fiscal Year 2020: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2019: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2018: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
Keywords第一原理計算 / プログラム / 全電子混合基底法 / GW近似 / Bethe-Salpeter方程式 / XPS / 光吸収エネルギー / 準粒子理論 / 第一原理計算プログラム / グリーン関数 / 多体摂動論 / Green関数 / 電子励起状態
Outline of Final Research Achievements

Using the GW approximation of the all-electron mixed basis program TOMBO, which we have developed in this research, we calculated XPS spectra of crystals. We also performed an accurate calculation of the X-ray emission spectra, when a valence electron falls into the inner shell hole created just after the XPS process, on the basis of extended quasiparticle theory, which the principal researcher proposed in 2017, Also, on the basis of extended quasiparticle theory, we succeeded in calculating photoabsorption energies by using only GW and self-consistent GWΓ methods for cations without solving the Bethe-Salpeter equation. Moreover, we implemented the hyperfine interaction and the spin-orbit interaction in TOMBO, and succeeded in speed up of TOMBO by introducing the block Davidson method as an iterative diagonalizing method.

Academic Significance and Societal Importance of the Research Achievements

現在用いられている殆どの第一原理計算手法は欧米で開発されたものである。それぞれ一長一短があり、万能ではない。これらの欠点を補う汎用性の高い計算手法として、1電子軌道を数値原子軌道関数と平面波の線形結合で表す『全電子混合基底法』(プログラム名TOMBO)を開発した。これは孤立系から結晶系までの芯電子から自由電子までの全軌道を1電子ハミルトニアンの完全固有状態として記述できる他に類を見ない純国産の第一原理計算手法であり、世界初の電子励起状態を出発点としたGW近似やBethe-Salpeter方程式などの計算が可能となった。コードは高度にハイブリッド並列化されており、どの計算機でも実行可能である。

Report

(4 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • Research Products

    (62 results)

All 2021 2020 2019 2018 Other

All Int'l Joint Research (5 results) Journal Article (14 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 14 results,  Open Access: 7 results) Presentation (38 results) (of which Int'l Joint Research: 16 results,  Invited: 8 results) Book (3 results) Remarks (2 results)

  • [Int'l Joint Research] Malaya University(マレーシア)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Birla工科大学Pilani校(インド)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] KAIST(韓国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] マラヤ大学理学部物理学科(マレーシア)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] マラヤ大学理学部物理学科(マレーシア)

    • Related Report
      2018 Annual Research Report
  • [Journal Article] Electronic and magnetic properties of carbide MXenes2021

    • Author(s)
      Soungmin Bae, Yoon-Gu Kang, Mohammad Khazaei, Kaoru Ohno, Yong-Hoon Kim, Myung-Joon Han, Kee Joo Chang, and Hannes Raebiger
    • Journal Title

      Materials Today Advances

      Volume: 9 Pages: 100118-100118

    • DOI

      10.1016/j.mtadv.2020.100118

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Photo-energy Conversion Efficiency of CH3NH3PbI3/C60 Heterojunction Perovskite Solar Cells from First-principles2021

    • Author(s)
      Khian-Hooi Chew, Riichi Kuwahara, and Kaoru Ohno
    • Journal Title

      Mat. Adv.

      Volume: 2 Issue: 5 Pages: 1665-1675

    • DOI

      10.1039/d0ma00853b

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Study on Ni-Ti alloys around equiatomic composition by the first-principles phase field method2021

    • Author(s)
      Kaoru Ohno, Monami Tsuchiya, Riichi Kuwahara, Ryoji Sahara, Swastibrata Bhattacharyya, and Thi Nu Pham
    • Journal Title

      Comp. Mat. Sci.

      Volume: 191 Pages: 110284-110284

    • DOI

      10.1016/j.commatsci.2021.110284

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study2020

    • Author(s)
      Jiaqi Zhou, Mohammad Khazaei, Ahmad Ranjbar, V. Wang, Thomas D. Khuene, Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang
    • Journal Title

      J. Mat. Chem. C

      Volume: 8 Issue: 15 Pages: 5211-5221

    • DOI

      10.1039/c9tc06837f

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electron-beam irradiation of photopolymerized C60 film studied using in situ scanning tunneling microscope, in situ Fourier-transform infrared spectroscopy, and first-principles calculations2020

    • Author(s)
      Jun Onoe, Masato Nakaya, Shinta Watanabe, Tomonobu Nakayama, Kaoru Ohno, and Yusuke Noda
    • Journal Title

      AIP Advances

      Volume: 10 Issue: 8 Pages: 085212-085212

    • DOI

      10.1063/5.0018985

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Clear evidence for element partitioning effects in a Ti-6Al-4V alloy by the first-principles phase field method2020

    • Author(s)
      Pham Thi Nu、Ohno Kaoru、Sahara Ryoji、Kuwahara Riichi、Bhattacharyya Swastibrata
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 32 Issue: 26 Pages: 264001-264001

    • DOI

      10.1088/1361-648x/ab7ad5

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Spin‐Orbit Coupling in All‐Electron Mixed Basis Approach2019

    • Author(s)
      Nakashima Takeru、Ohno Kaoru
    • Journal Title

      Annalen der Physik

      Volume: 531 Issue: 9

    • DOI

      10.1002/andp.201900060

    • NAID

      120006714788

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH2019

    • Author(s)
      Sakamoto Yuki、Noda Yusuke、Ohno Kaoru、Koike Kayo、Fujii Katsushi、Suzuki Tomiko M.、Morikawa Takeshi、Nakamura Shinichiro
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 21 Issue: 34 Pages: 18486-18494

    • DOI

      10.1039/c9cp00157c

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Implementation of hyperfine coupling in all-electron mixed basis approach2019

    • Author(s)
      Terada Hiroyuki、Kanno Shota、Ohno Kaoru
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 52 Issue: 16 Pages: 165001-165001

    • DOI

      10.1088/1361-6455/ab2ab3

    • NAID

      120006714786

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter2019

    • Author(s)
      Bhattacharyya Swastibrata、Sahara Ryoji、Ohno Kaoru
    • Journal Title

      Nature Communications

      Volume: 10 Issue: 1

    • DOI

      10.1038/s41467-019-11248-z

    • NAID

      120006714793

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Ab initio simulations of x-ray emission spectroscopy with the GW+Bethe-Salpeter equation method2019

    • Author(s)
      Aoki Tsubasa、Ohno Kaoru
    • Journal Title

      Physical Review B

      Volume: 100 Issue: 7

    • DOI

      10.1103/physrevb.100.075149

    • NAID

      120006714792

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Mass production of low-boiling point solvent- and water-soluble graphene by simple salt-assisted ball milling2019

    • Author(s)
      Arao Yoshihiko、Kuwahara Riichi、Ohno Kaoru、Tanks Jonathon、Aida Kojiro、Kubouchi Masatoshi、Takeda Shin-ichi
    • Journal Title

      Nanoscale Advances

      Volume: 1 Issue: 12 Pages: 4955-4964

    • DOI

      10.1039/c9na00463g

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Accurate quasiparticle calculation of X-ray photoelectron spectra of solids2018

    • Author(s)
      Tsubasa Aoki and Kaoru Ohno
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 30 Issue: 21 Pages: 21LT01-21LT01

    • DOI

      10.1088/1361-648x/aabdfe

    • NAID

      120006501250

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] GW(Γ) methods without the Bethe-Salpeter equation for photoabsorption energies of spin-polarized systems2018

    • Author(s)
      Tomoharu Isobe, Riichi Kuwahara, and Kaoru Ohno
    • Journal Title

      Physical Review A

      Volume: 97 Issue: 6

    • DOI

      10.1103/physreva.97.060502

    • NAID

      120006714787

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Presentation] Prediction of microstructures of alloys by the first-principles phase field method without thermodynamic empirical parameter2021

    • Author(s)
      Kaoru Ohno
    • Organizer
      Vebleo Scientific Program
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Tolerance behavior of the first-principles phase field method2021

    • Author(s)
      Kaoru Ohno
    • Organizer
      IUMRS-ICA 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 準粒子理論と密度汎関数理論の関係に関する考察2021

    • Author(s)
      中嶋武,大野かお
    • Organizer
      日本物理学会第76回年次大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 第一原理フェーズフィールド法2020

    • Author(s)
      大野かおる
    • Organizer
      第7回実験家のためのデータ駆動科学オンラインセミナー(知の創出センター 東北大学)
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 拡張準粒子GW+BSE法によるX線発光スペクトルの第一原理計算2020

    • Author(s)
      青木翼,大野かおる
    • Organizer
      ナノ学会第18回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] GW計算の系統的高精度化の研究調査 - G0W0からscLGWΓまで2020

    • Author(s)
      磯部智遥,大野かおる
    • Organizer
      ナノ学会第18回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 経路積分分子動力学法を用いたNO3-(H2O)の構造に対する量子効果2020

    • Author(s)
      桑畑和明,大野かおる,立川仁典
    • Organizer
      ナノ学会第18回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Feynman-Dyson振幅による重なり行列の数学的構造2020

    • Author(s)
      中嶋武,大野かおる
    • Organizer
      ナノ学会第18回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] フォノンスペクトルの第一原理計算に向けた全電子混合基底を用いたDynamical matrixの解析的表式2020

    • Author(s)
      鰐部翔太,大野かおる
    • Organizer
      ナノ学会第18回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Application of the first-principles phase field method to the study on the effect of Pt concentration on the microstructure of Ti1-xPtx alloys2020

    • Author(s)
      Thi Nu Pham,Kaoru Ohno
    • Organizer
      ナノ学会第18回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] GW近似の系統的高精度化の研究2020

    • Author(s)
      磯部智遥,大野かおる
    • Organizer
      日本物理学会年次大会(名古屋)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 第一原理フェーズフィールド法による合金組織の予測技術2020

    • Author(s)
      大野かおる、Swastibrata Bhattacharyya、佐原亮二、Thi Nu Pham、桑原理一
    • Organizer
      日本金属学会(東工大)
    • Related Report
      2019 Annual Research Report
  • [Presentation] Study of alloying element effects on the microstructure in Ti alloys using first-principles phase field method2020

    • Author(s)
      Thi Nu Pham、Kaoru Ohno, Riichi Kuwahara, Ryoji Sahara, and Swastibrata Bhattacharyya
    • Organizer
      日本金属学会(東工大)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 任意の電子励起固有状態計算のための拡張準粒子理論2019

    • Author(s)
      大野かおる,小野頌太,磯部智遥
    • Organizer
      ナノ学会第17回大会(鹿児島)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 準粒子方程式のエネルギー依存性に関する研究2019

    • Author(s)
      磯部智遥,大野かおる
    • Organizer
      ナノ学会第17回大会(鹿児島)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 全電子混合基底法によるスピン軌道相互作用の評価2019

    • Author(s)
      中嶋武,大野かおる
    • Organizer
      ナノ学会第17回大会(鹿児島)
    • Related Report
      2019 Annual Research Report
  • [Presentation] Application of First-Principles Potential Renormalization Theory to a Phase Transition between bcc and fcc Fe crystals2019

    • Author(s)
      Thi Nu Pham, Ryoji Sahara, Riichi Kuwahara, and Kaoru Ohno
    • Organizer
      ナノ学会第17回大会(鹿児島)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 多体摂動論に基づいたGW近似の高精度化2019

    • Author(s)
      磯部智遥,大野かおる
    • Organizer
      日本物理学会秋季大会(岐阜)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 全電子混合基底法によるスピン軌道相互作用の評価2019

    • Author(s)
      中嶋武,大野かおる
    • Organizer
      日本物理学会秋季大会(岐阜)
    • Related Report
      2019 Annual Research Report
  • [Presentation] 全電子混合基底法を用いた原子間力及び分子振動計算2019

    • Author(s)
      鰐部翔太,大野かおる
    • Organizer
      日本物理学会秋季大会(岐阜)
    • Related Report
      2019 Annual Research Report
  • [Presentation] Time dependent GW molecular dynamics simulation2019

    • Author(s)
      Thi Nu Pham and Kaoru Ohno
    • Organizer
      Vietnam - Japan Science and Technology Symposium (VJST2019) (Hanoi)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] TOMBO Tutorial: Lecture II2019

    • Author(s)
      Kaoru Ohno
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Feasibility of the Γ Point Only GW Calculation for Periodic Systems Using TOMBO2019

    • Author(s)
      Kaoru Ohno and Tsubasa Aoki
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Structures and Energy Conversion Efficiency of Heterojunction C60/CH3NH3PbI3 Perovskite Solar Cells2019

    • Author(s)
      Khian-Hooi Chew, Riichi Kuawahara, and Kaoru Ohno
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Effect of linear extrapolation of self-energy in GW approximation2019

    • Author(s)
      Tomoharu Isobe, and Kaoru Ohnno
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electromechanical (actuator) properties of MXenes2019

    • Author(s)
      Mohammad Khazaei, Nguyen Tuan Hung, Keivan Esfarjani, and Kaoru Ohno
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Spin-orbit coupling in all-electron mixed basis approach2019

    • Author(s)
      Takeru Nakashima and Kaoru Ohno
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ab-initio calculation of interatomic forces and molecularvibrations in all-electrons mixed basis approach2019

    • Author(s)
      Wanibe Shota and Kaoru Ohno
    • Organizer
      10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10) (Hong Kong)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] GW(Γ) calculation for photoabsorption energies of spin polarized systems2019

    • Author(s)
      Tomoharu Isobe, Riichi Kuwahara, and Kaoru Ohno
    • Organizer
      10th Triennial Congress of the International Society for Theoretical Chemical Physics(ノルウェー、トロムソ)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] マテリアルズ・インフォマティクスを材料設計開発ツールとするための高信頼性データベース構築2018

    • Author(s)
      川添良幸、水関博志、大野かおる、佐原亮二、本郷研太、南里豪志
    • Organizer
      ナノ学会第16回大会(東大)
    • Related Report
      2018 Annual Research Report
  • [Presentation] GW without BSE 法による光吸収スペクトルの計算:GWΓ法の適用2018

    • Author(s)
      磯部智遥, 桑原理一, 大野かおる
    • Organizer
      ナノ学会第16回大会(東大)
    • Related Report
      2018 Annual Research Report
  • [Presentation] 分子と水クラスター間の吸着エネルギーのクラスターサイズ依存性2018

    • Author(s)
      桑畑和明, 大野かおる
    • Organizer
      ナノ学会第16回大会(東大)
    • Related Report
      2018 Annual Research Report
  • [Presentation] 準粒子方程式における自己エネルギーのエネルギー依存性の効果2018

    • Author(s)
      磯部智遥, 大野かおる
    • Organizer
      日本物理学会秋季大会(同志社大)
    • Related Report
      2018 Annual Research Report
  • [Presentation] TOMBO Tutorial: Lecture II2018

    • Author(s)
      Kaoru Ohno and Ryoji Sahara
    • Organizer
      Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Development of First-Principles Phase Field Model2018

    • Author(s)
      Kaoru Ohno, Swastibrata Bhattacharyya, and Ryoji Sahara
    • Organizer
      Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] First-principles calculations of hyperfine structures of some atoms and radicals2018

    • Author(s)
      Hiroyuki Terada and Kaoru Ohno
    • Organizer
      Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Excited state force calculation in TOMBO code2018

    • Author(s)
      Yoshihito Maeda and Kaoru Ohno
    • Organizer
      Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] LDA/ oneshot-GW + spin-orbit coupling calculation for Si2p level2018

    • Author(s)
      Takeru Nakashima and Kaoru Ohno
    • Organizer
      Asian Consortium on Computational Materials Science (ACCMS) - Thema Meeting on Multiscale Modeling of Materials for Sustainable Development (Hanoi, Vietnam)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Book] 23の先端事例がつなぐ計算科学のフロンティア(第7章、大野かおる、「第一原理フェーズフィールド法で材料組織を予測する」、pp.83-93)2020

    • Author(s)
      理化学研究所 中村特別研究室、中村振一郎、牧野内昭武、安達泰治、杉本学
    • Total Pages
      336
    • Publisher
      近代科学社
    • ISBN
      9784764906082
    • Related Report
      2019 Annual Research Report
  • [Book] 計算ナノ科学2019

    • Author(s)
      大野かおる、中村 振一郎、水関 博志、佐原 亮二
    • Total Pages
      272
    • Publisher
      近代科学社
    • ISBN
      9784764950306
    • Related Report
      2019 Annual Research Report
  • [Book] Computational Materials Science: From Ab Initio to Monte Carlo Methods, 2nd Edition2018

    • Author(s)
      Kaoru Ohno, Keivan Esfarjani, and Yoshiyuki Kawazoe
    • Total Pages
      427
    • Publisher
      Springer-Verlag
    • ISBN
      9783662565407
    • Related Report
      2018 Annual Research Report
  • [Remarks] 横浜国立大学研究者総覧大野かおる

    • URL

      https://er-web.ynu.ac.jp/html/OHNO_Kaoru/ja.html

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
  • [Remarks] 大野かおる研究室

    • URL

      http://www.ohno.ynu.ac.jp

    • Related Report
      2019 Annual Research Report 2018 Annual Research Report

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Published: 2018-04-23   Modified: 2022-01-27  

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