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グリーン関数法に基づく電子励起ダイナミックス計算コードの開発

Publicly Offered Research

Project AreaMaterials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
Project/Area Number 25104713
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionYokohama National University

Principal Investigator

大野 かおる  横浜国立大学, 工学(系)研究科(研究院), 教授 (40185343)

Project Period (FY) 2013-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2014: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2013: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywords第一原理計算 / 自己無撞着GW近似 / 全電子混合基底法 / 全エネルギー / 電子励起状態 / 原子・分子・クラスター / ハイブリッド並列 / FORTRAN90 / Li2クラスター
Outline of Annual Research Achievements

自己無撞着GW法において、plasmon pole modelに基づくLuttinger-Ward汎関数Φの評価法を提案し、全エネルギーの表式を与えた。これを我々のグループで開発を進めている全電子混合基底法のプログラム(TOMBO)に実装した。全電子混合基底法は原子軌道と平面波の二つの基底関数を使って準粒子波動関数を表現する方法であり、内殻の局在した電子状態から、価電子や非占有軌道の空間的に広がった電子状態まであらゆる電子状態を効率的に表現することができる他、孤立系から結晶までを統一的に扱えるプログラムになっている。これはFORTRAN90を用いてMPIとOpenMPのハイブリッド並列がなされており、メモリ分散処理されているため、特にGW近似に関わる計算部分では並列機で高いスケーラビリティを示す。これにより、He, Be, Ne, Mg, Ar, Ca原子に対して、LDA, Hartree-Fock近似、GWAにおいてビリアル定理が成り立つことを示し、また、等殻2原子分子(B2, Al2, Si2)の安定スピン状態を議論した。自己エネルギーのω依存性による非エルミート性を回避するために、自己エネルギーをωについて線形化する linearized GW(LGW)法を提案した。そして、これをTOMBOに実装し、このプログラムを用いて、LGW法により、Li, Na原子およびダイマーの準粒子エネルギーと全エネルギー(virial比を含む)を評価した。これらの結果は3報の英文査読付論文に発表した。また、Green関数の満たすDyson方程式の時間発展を準粒子波動関数に対する方程式として解く方法を提案し、これをT行列の時間発展に拡張するアイデアを、12月に開かれた本新学術領域国際シンポジウムISC-QSD2014でポスター発表した。

Research Progress Status

26年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

26年度が最終年度であるため、記入しない。

Report

(2 results)
  • 2014 Annual Research Report
  • 2013 Annual Research Report
  • Research Products

    (51 results)

All 2015 2014 2013 Other

All Journal Article (12 results) (of which Peer Reviewed: 11 results,  Acknowledgement Compliant: 4 results) Presentation (33 results) (of which Invited: 3 results) Book (2 results) Remarks (4 results)

  • [Journal Article] TOMBO: All-electron mixed-basis approach to condensed matter physics2015

    • Author(s)
      Shota Ono, Yoshifumi Noguchi, Ryoji Sahara, Yoshiyuki Kawazoe, and Kaoru Ohno
    • Journal Title

      Computer Physics Communications

      Volume: 189 Pages: 20-30

    • DOI

      10.1016/j.cpc.2014.11.012

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Low-Temperature, Solution-Based, Scalable Synthesis of Sb2Te3 Nanoparticles with an Enhanced Power Factor2014

    • Author(s)
      Heng Quan Yang, Lei Miao, Ming Zhang, Kaoru Ohno, Jian Hua Zhou, Hui Gu, Yang Shen, and Hong Lin
    • Journal Title

      Journal of Electronic Materials

      Volume: 43 Issue: 6 Pages: 2165-2173

    • DOI

      10.1007/s11664-014-2995-7

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of environmental factors on the conversion efficiency of solar thermoelectric co-generators comprising parabola trough collectrors and thermoelectric modules without evacuated tubular collector2014

    • Author(s)
      Chao Li, Ming Zhang, Lei Miao, Jianhua Zhou, Yi Pu Kang, C. A. J. Fisher, Kaoru Ohno, Yang Shen, and Hong Lin
    • Journal Title

      Energy Conversion and Management

      Volume: 86 Pages: 944-951

    • DOI

      10.1016/j.enconman.2014.06.010

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Heterojunction of single-walled capped carbon nanotube and zinc phthalocyanine with high energy conversion efficiency2014

    • Author(s)
      Shota Ono, Riichi Kuwahara, and Kaoru Ohno
    • Journal Title

      Journal of Applied Physics

      Volume: 116 Issue: 5

    • DOI

      10.1063/1.4892093

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Validity of virial theorem in all-electron mixed basis density functional, Hartree--Fock, and GW calculations2014

    • Author(s)
      Riichi Kuwahara, Yoichi Tadokoro, and Kaoru Ohno
    • Journal Title

      Journal of Chemical Physics

      Volume: 141 Issue: 8

    • DOI

      10.1063/1.4893477

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Linearized self-consistent GW approach satisfying the Ward identity2014

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

      Physical Review A

      Volume: 90 Issue: 3

    • DOI

      10.1103/physreva.90.032506

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Stable spin states of boron, aluminum, and silicon dimers in a self-consistent GW calculation2014

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

      Mod. Phys. Lett. B

      Volume: 28 Issue: 20 Pages: 1450166-1450166

    • DOI

      10.1142/s0217984914501668

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] 全電子混合基底法プログラムTOMBOを活用した材料科学2014

    • Author(s)
      佐原亮二、小野頌太、大野かおる
    • Journal Title

      まてりあ(日本金属学会会報)

      Volume: 53 Pages: 400-404

    • NAID

      130004687160

    • Related Report
      2014 Annual Research Report
    • Acknowledgement Compliant
  • [Journal Article] Metallic three-coordinated carbon networks with eight-membered rings showing high density of states at the Fermi level2014

    • Author(s)
      Yusuke Noda, Shota Ono, and Kaoru Ohno
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 16 Issue: 15 Pages: 7102-7107

    • DOI

      10.1039/c4cp00159a

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tunable Seebeck Coefficient in Monolayer Graphene Under Periodic Potentials2014

    • Author(s)
      Shota Ono, Ming Zhang, Yusuke Noda, and Kaoru Ohno
    • Journal Title

      J. of Electronic Materials

      Volume: 43 Issue: 6 Pages: 1505-1508

    • DOI

      10.1007/s11664-013-2750-5

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Sensitive electron capture decay rate of 7Be encapsulated in carbon nanotubes: A density functional study2013

    • Author(s)
      Shota Ono
    • Journal Title

      Chemical Physics Letters

      Volume: 561-562 Pages: 137-141

    • DOI

      10.1016/j.cplett.2013.01.054

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of nickel dimer on the dissociation dynamics of hydrogen molecule2013

    • Author(s)
      Ryoji Sahara, Hiroshi Mizuseki, Marcel H. F. Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
    • Journal Title

      RSC Advances

      Volume: 3 Issue: 30 Pages: 12307-12312

    • DOI

      10.1039/c3ra40928g

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Presentation] Organic solar cells based on capped-carbon nanotubes: End-cap geometry dependence of the power-conversion efficiency2014

    • Author(s)
      Shota Ono, Kousei Tanikawa, Riichi Kuwahara, and Kaoru Ohno
    • Organizer
      The 9th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (ACCMS-VO9)
    • Place of Presentation
      沖縄
    • Year and Date
      2014-12-20 – 2014-12-22
    • Related Report
      2014 Annual Research Report
  • [Presentation] First principles calculations of sp2 carbon nanomaterials with octagons2014

    • Author(s)
      Yusuke Noda, Shota Ono, and Kaoru Ohno
    • Organizer
      The 9th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (ACCMS-VO9)
    • Place of Presentation
      沖縄
    • Year and Date
      2014-12-20 – 2014-12-22
    • Related Report
      2014 Annual Research Report
  • [Presentation] Development of a time-dependent T-matrix theory2014

    • Author(s)
      Kaoru Ohno, Shota Ono, Swastibrata Bhattacharyya, Tomoyuki Horikiri, and Hideo Kosaka
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      東京大学小柴ホール
    • Year and Date
      2014-12-01 – 2014-12-03
    • Related Report
      2014 Annual Research Report
  • [Presentation] First-principle study of small nickel cluster structure and hydrogen dissociation on nickel dimer2014

    • Author(s)
      Pham Thi Nu and Kaoru Ohno
    • Organizer
      International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVII)
    • Place of Presentation
      福岡
    • Year and Date
      2014-09-07 – 2014-09-12
    • Related Report
      2014 Annual Research Report
  • [Presentation] 希ガス原子のvan der Waals 相互作用の第一原理計算2014

    • Author(s)
      正地徹、小野頌太、大野かおる
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      中部大
    • Year and Date
      2014-09-07 – 2014-09-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] キャップ付きカーボンナノチューブ/フタロシアニン接合太陽電池のエネルギー変換効率計算2014

    • Author(s)
      小野頌太、桑原理一、大野かおる
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      中部大
    • Year and Date
      2014-09-07 – 2014-09-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] Accurate electronic band structure of transition metal oxide with doping using GW calculation: Nb-doped rutile TiO22014

    • Author(s)
      Ming Zhang, Shota Ono, and Kaoru Ohno
    • Organizer
      日本物理学会秋季大会
    • Place of Presentation
      中部大
    • Year and Date
      2014-09-07 – 2014-09-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] キャップ付きカーボンナノチューブと亜鉛フタロシアニンのヘテロ接合太陽電池のエネルギー変換効率の理論算出2014

    • Author(s)
      小野頌太、桑原理一、大野かおる
    • Organizer
      ナノ学会第12回大会
    • Place of Presentation
      京都大学宇治キャンパス
    • Year and Date
      2014-05-22 – 2014-05-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 擬1次元ピーナッツ型フラーレンポリマーの熱電特性計算2014

    • Author(s)
      野田祐輔、Keivan Esfarjani,大野かおる
    • Organizer
      ナノ学会第12回大会
    • Place of Presentation
      京都大学宇治キャンパス
    • Year and Date
      2014-05-22 – 2014-05-24
    • Related Report
      2014 Annual Research Report
  • [Presentation] 原子球内ポテンシャル計算の高速化 ―高速高精度フーリエ変換法の開発 ―2014

    • Author(s)
      小野頌太、大野かおる
    • Organizer
      日本物理学会
    • Place of Presentation
      東海大学、湘南キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] 電解質溶液中におけるAu表面上のシステイン分子の吸着状態解析2014

    • Author(s)
      藤森佑人、二之宮成樹、大野真也、野田祐輔、大野かおる、関谷隆夫、田中正俊
    • Organizer
      日本物理学会
    • Place of Presentation
      東海大学、湘南キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] 単層グラフェンの熱電性能指数における超格子ポテンシャル印加効果2013

    • Author(s)
      小野頌太、張明、野田祐輔、大野かおる
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Presentation] GW calculation of electronic structure of titanium dioxide with oxygen vacancies and Nb doping2013

    • Author(s)
      張明、小野頌太、大野かおる
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Presentation] 全電子混合基底法による水酸化鉄IIの生成ダイナミクス2013

    • Author(s)
      佐田健太郎、大野かおる、小野頌太
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Presentation] Non-adiabatic simulation of simple chemical reaction in time-dependent density functional theory2013

    • Author(s)
      Pham Thi Nu, and Ohno Kaoru
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Presentation] 孤立8員環を含むナノカーボン材料の電子状態解析2013

    • Author(s)
      野田祐輔、小野頌太、大野かおる
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Presentation] 全電子混合基底法プログラムTOMBOによる水素貯蔵材料設計2013

    • Author(s)
      佐原亮二、土谷浩一、水関博志、Marcel Sluiter、大野かおる、川添良幸
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Presentation] Tunable Seebeck Coefficient in Monolayer Graphene Under Periodic Potentials2013

    • Author(s)
      Shota Ono, Ming Zhang, Yusuke Noda, and Kaoru Ohno
    • Organizer
      The 32nd International Conference on Thermoelectrics
    • Place of Presentation
      神戸国際会議場
    • Related Report
      2013 Annual Research Report
  • [Presentation] Low-Temperature, Solution-Based, Scalable Synthesis of Sb2Te3 Nanoparticles with an Enhanced Power Factor2013

    • Author(s)
      Heng Quan Yang, Lei Miao, Ming Zhang, Kaoru Ohno, Jian Hua Zhou, Hui Gu, Yang Shen, and Hong Lin
    • Organizer
      The 32nd International Conference on Thermoelectrics
    • Place of Presentation
      神戸国際会議場
    • Related Report
      2013 Annual Research Report
  • [Presentation] Thermoelectric properties of one-dimensional peanut-shaped fullerene polymers with eight-membered rings2013

    • Author(s)
      Yusuke Noda, Keivan Esfarjani, and Kaoru Ohno
    • Organizer
      The 32nd International Conference on Thermoelectrics
    • Place of Presentation
      神戸国際会議場
    • Related Report
      2013 Annual Research Report
  • [Presentation] The almighty first-principles program, TOMBO2013

    • Author(s)
      K. Ohno, R. Kuwahara, S. Ono, Y. Noguchi, R. Sahara, H. Mizuseki, and Y. Kawazoe
    • Organizer
      The 7th Conference of the Asian Consortium on Computational materials Science (ACCMS7)
    • Place of Presentation
      Nakhon Ratchasima, Thailand
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Efficient self-consistent density functional theory calculation using the Chebyshev polynomials2013

    • Author(s)
      Shota Ono and Kaoru Ohno
    • Organizer
      The 7th Conference of the Asian Consortium on Computational materials Science (ACCMS7)
    • Place of Presentation
      Nakhon Ratchasima, Thailand
    • Related Report
      2013 Annual Research Report
  • [Presentation] lectronic structure of titanium dioxide with oxygen vacancies and Nb doping2013

    • Author(s)
      Ming Zhang, Shota Ono, and Kaoru Ohno
    • Organizer
      The 7th Conference of the Asian Consortium on Computational materials Science (ACCMS7)
    • Place of Presentation
      Nakhon Ratchasima, Thailand
    • Related Report
      2013 Annual Research Report
  • [Presentation] Estimation of figure of merit for one-dimensional peanut-shaped fullerene polymers2013

    • Author(s)
      Yusuke Noda, Keivan Esfarjani, and Kaoru Ohno
    • Organizer
      The 7th Conference of the Asian Consortium on Computational materials Science (ACCMS7)
    • Place of Presentation
      Nakhon Ratchasima, Thailand
    • Related Report
      2013 Annual Research Report
  • [Presentation] 第一原理計算ソフトTOMBOの電子構造計算の高速化 ―Chebyshev多項式を用いた行列要素計算 ―2013

    • Author(s)
      小野頌太、大野かおる
    • Organizer
      日本物理学会
    • Place of Presentation
      徳島大学、南常三島キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] 1次元ピーナッツ型フラーレンポリマーの熱電性能指数の計算2013

    • Author(s)
      野田祐輔、Keivan Esfarjani, 大野かおる
    • Organizer
      日本物理学会
    • Place of Presentation
      徳島大学、南常三島キャンパス
    • Related Report
      2013 Annual Research Report
  • [Presentation] 全電子混合基底法による水酸化鉄IIの生成ダイナミクス2013

    • Author(s)
      佐田健太郎、大野かおる
    • Organizer
      日本金属学会
    • Place of Presentation
      金沢大学
    • Related Report
      2013 Annual Research Report
  • [Presentation] Development of the all-electron mixed basis program, TOMBO2013

    • Author(s)
      K. Ohno, R. Kuwahara, S. Ono, Y. Noguchi, R. Sahara, H. Mizuseki, and Y. Kawazoe
    • Organizer
      The 8th General Meeting of the Asian Consortium on Computational materials Science - Virtual Organization (ACCMS-VO8)
    • Place of Presentation
      Sendai/Matsushima
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Thermoelectric properties of capped one-dimensional peanut-shped fullerene polymers2013

    • Author(s)
      Yusuke Noda, Keivan Esfarjani, and Kaoru Ohno
    • Organizer
      The 8th General Meeting of the Asian Consortium on Computational materials Science - Virtual Organization (ACCMS-VO8)
    • Place of Presentation
      Sendai/Matsushima
    • Related Report
      2013 Annual Research Report
  • [Presentation] GW calculation of electronic structure of titanium dioxide with Nb doping using TOMBO2013

    • Author(s)
      Ming Zhang, Shota Ono, and Kaoru Ohno
    • Organizer
      The 8th General Meeting of the Asian Consortium on Computational materials Science - Virtual Organization (ACCMS-VO8)
    • Place of Presentation
      Sendai/Matsushima
    • Related Report
      2013 Annual Research Report
  • [Presentation] Acceleration of three-dimensional Fourier transformation to obtain one-dimensional radial potential in TOMBO2013

    • Author(s)
      Shota Ono and Kaoru Ohno
    • Organizer
      The 8th General Meeting of the Asian Consortium on Computational materials Science - Virtual Organization (ACCMS-VO8)
    • Place of Presentation
      Sendai/Matsushima
    • Related Report
      2013 Annual Research Report
  • [Presentation] Accurate First-Principles Calculation of Electronic Excitation Energy Spectra of Molecules and Nanoclusters --- Quasiparticle Wave Function Approach in Many-Body Perturbation Theory ---2013

    • Author(s)
      Kaoru Ohno
    • Organizer
      The 4 th International Workshop on Nanotechnology and Application (IWNA 2013)
    • Place of Presentation
      Vung Tau, Vietnam
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 全電子混合基底第一原理プログラムTOMBOの拡張2013

    • Author(s)
      松木隆紀、宇川恭秀、小野頌太、大野かおる
    • Organizer
      ナノ学会第11回大会
    • Place of Presentation
      東京工業大学百年記念館
    • Related Report
      2013 Annual Research Report
  • [Book] 水素利用技術集成Vol. 42014

    • Author(s)
      佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
    • Total Pages
      300
    • Publisher
      エヌ・ティー・エス
    • Related Report
      2014 Annual Research Report
  • [Book] 水素利用技術集成Vol. 4(「全電子混合基底法プログラムを用いた水素貯蔵材料設計」の章)2014

    • Author(s)
      佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
    • Total Pages
      300
    • Publisher
      エヌ・ティー・エス
    • Related Report
      2013 Annual Research Report
  • [Remarks] 研究者詳細

    • URL

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

    • Related Report
      2014 Annual Research Report
  • [Remarks] Kaoru Ohno Laboratory

    • URL

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

    • Related Report
      2014 Annual Research Report
  • [Remarks] 横浜国立大学研究者総覧

    • URL

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

    • Related Report
      2013 Annual Research Report
  • [Remarks] Kaoru Ohno Laboratory

    • URL

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

    • Related Report
      2013 Annual Research Report

URL: 

Published: 2013-05-15   Modified: 2019-07-29  

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