Development of all-electron first-principles GWΓ code for highly correlated systems

• Project/Area Number: 23654115
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Condensed matter physics II
• Research Institution: Yokohama 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): 2011 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000); Fiscal Year 2012: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000); Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
• Keywords: 強相関系 / 計算物理 / 多体摂動論 / グリーン関数 / GWΓ法 / 第一原理計算 / バーテックス補正 / プログラム開発 / 準粒子スペクトル

Research Abstract

We have implemented a self-consistent GW calculation in the first-principles program using the all-electron mixed basis approach. We have further improved the program by including the 1st order vertex correction in polarization function and self-energy and succeeded in completing it as a true GWΓ code. We have also succeeded in reducing significantly the amount of computation by introducing three kinds of plasmon-pole model and the projection operator method. The program is hybrid parallelized with MPI + OpenMP and a distributed memory architecture.

Research Products

• [Journal Article] Sensitive electron capture decay rate of 7Be encapsulated in carbon nano-tubes: A density functional study (2013)
  • Author(s): Shota Ono, Riichi Kuwahar, Tsuguo Morisato, and Kaoru Ohno
  • Journal Title: Chem. Phys. Lett Volume: 561-562 Pages: 137-141
  • Peer Reviewed
• [Journal Article] Sensitive electron capture decay rate of 7Be encapsulated in carbon nanotubes: A density functional study (2013)
  • Author(s): Shota Ono
  • Journal Title: Chemical Physics Letters Volume: 561-562 Pages: 137-141
  • DOI: 10.1016/j.cplett.2013.01.054
  • Peer Reviewed
• [Journal Article] A GW+Bethe-Salpeter calculation on photoabsorption spectra of (CdSe)_3 and (CdSe)_6 clusters (2012)
  • Author(s): Y. Noguchi, O. Sugino, M. Nagaoka, S. Ishii,and K. Ohno
  • Journal Title: J. Chem. Phys. Volume: 137
  • Peer Reviewed
• [Journal Article] 6員環の幾何学的構造に依存する1次元ピーナッツ型フラーレンポリマーの電子状態 (2012)
  • Author(s): 野田祐輔、大野かおる
  • Journal Title: ナノ学会会報(受賞記事) Volume: Vol.11 (1) Pages: 21-25
  • NAID: 40019516367
• [Journal Article] A GW+Bethe-Salpeter calculation on photoabsorption spectra of (CdSe)3 and (CdSe)6 clusters (2012)
  • Author(s): Yoshifumi Noguchi
  • Journal Title: Journal of Chemical Physics Volume: 137 Issue: 2
  • DOI: 10.1063/1.4732123
  • Peer Reviewed
• [Journal Article] Metallic and non-metallic properties of one-dimensional peanut-shaped fullerene polymers (2011)
  • Author(s): Y. Noda and K. Ohno
  • Journal Title: Synthetic Metals Volume: 161 Pages: 1546-1551
  • Peer Reviewed
• [Journal Article] Encapsulation of Carbon Chain Mole-cules in Single-Walled Carbon Nanotubes (2011)
  • Author(s): R. Kuwahara, Y. Kudo, T. Morisato, and K.Ohno
  • Journal Title: J.Phys. Chem Volume: A115 Pages: 5147-5156
  • Peer Reviewed
• [Journal Article] Encapsulation of Carbon Chain Molecules in Single-Walled Carbon Nanotubes (2011)
  • Author(s): Riichi Kuwahara, Yohei Kudo, Tsuguo Morisato, Kaoru Ohno
  • Journal Title: Journal of Physical Chemistry A Volume: 115 Issue: 20 Pages: 5147-5156
  • DOI: 10.1021/jp109308w
  • Peer Reviewed
• [Journal Article] Metallic and non-metallic properties of one-dimensional peanut-shaped fullerene polymers (2011)
  • Author(s): Yusuke Noda, Kaoru Ohno
  • Journal Title: Synethetic Metals Volume: 161 Issue: 15-16 Pages: 1546-1551
  • DOI: 10.1016/j.synthmet.2011.05.012
  • Peer Reviewed
• [Presentation] 孤立8員環欠陥による1次元ピーナッツ型フラーレンポリマーと非平面状グラフェンの傾斜Diracコーン形成 (2013)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 広島大学
• [Presentation] テップ型周期ポテンシャルが印加されたグラフェン超格子のゼーベック係数評価 (2013)
  • Author(s): 小野頌太、張明、野田祐輔、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 広島大学
• [Presentation] Linear-dispersive and flat bands near the Fermi level in fused fullerene polymers (2013)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-WGM
  • Place of Presentation: Taipei
• [Presentation] Light Harvesting and Charge Separation Dynamics at Molecular Heterojunctions (2013)
  • Author(s): Kaoru Ohno
  • Organizer: Asian Consortium on Computational Materials Science - Working Group Meeting on Computational Design of Materials for Energy Conversion and Storage
  • Place of Presentation: 台北、台湾
  • Invited
• [Presentation] All-electron Mixed Basis Approach as An Accurate First-Principles Method (2012)
  • Author(s): Kaoru Ohno
  • Organizer: KIM-JIM Conference
  • Place of Presentation: Changwon,Korea
  • Year and Date: 2012-10-25
• [Presentation] カーボンナノ構造に内包されたベリリウム同位元素の半減期減少の可能性 (2012)
  • 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: 横浜
• [Presentation] Adiabaticand non-adiabatic quantum moleculardynamics approaches to chemical reaction (2012)
  • Author(s): Nu Thi Pham and Kaoru Ohno
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 横浜
• [Presentation] 1次元ピーナッツ型フラーレンポリマーにおける Dirac コーンの計算科学的研究 (2012)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 横浜
• [Presentation] 1次元ピーナッツ型フラーレンポリマーのディラックコーン (2012)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第10回大会
  • Place of Presentation: 大阪
• [Presentation] 全電子混合基底法プログラム TOMBO の開発と水素貯蔵材料への応用 (2012)
  • Author(s): 佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
  • Organizer: ナノ学会第10回大会
  • Place of Presentation: 大阪
• [Presentation] First-principles molecular dynamics simulations using prallelized TOMBO: 2H+CO_2 yielding HCOOH (2012)
  • Author(s): Mikihiro Ikeoka and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Half-life of the ^7Be atom encapsulated in carbon nanotubes:A first-principles study (2012)
  • Author(s): Shota Ono, Riichi Kuwahara and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Efficient self-consistent GW program based on the all-electron mixed basis approach (2012)
  • Author(s): Riichi Kuwahara, Yoshifumi Noguchi, and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Carrier concentration-dependent thermoelectric properties of titanium dioxide from Boltzmann transport calculations (2012)
  • Author(s): Ming Zang, Kaoru Ohno, and Lei Miao
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Linear-dispersive and flat bands in band structures of one-dimensional peanut-shaped fullerene polymers (2012)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS-VO7
  • Place of Presentation: Sendai
• [Presentation] Monte Carlo Simulations for Real Materials (2012)
  • Author(s): Kaoru Ohno
  • Organizer: 6^th Int. Conf. on Multiscale Materials Modeling
  • Place of Presentation: Singapore
• [Presentation] First-principles Study of Geometrical and Electronic Structures of Oxygen Vacancies in TiO_2 (2012)
  • Author(s): Ming Zhang, Kaoru Ohno, and Lei Miao
  • Organizer: IUMRS-ICEM2012
  • Place of Presentation: Yokohama
• [Presentation] Adiabatic and non-adiabatic quantum molecular dynamics approaches to chemical reactions (2012)
  • Author(s): Nu Thi Pham and Kaoru Ohno
  • Organizer: IUMRS-ICEM2012
  • Place of Presentation: Yokohama
• [Presentation] A systematic investigation of electron capture decay rate of 7Be encapsulated in carbon nanostructures (2012)
  • Author(s): Shota Ono and Kaoru Ohno
  • Organizer: IUMRS-ICEM
  • Place of Presentation: Yokohama
• [Presentation] Electronic properties of one-dimensional peanut-shaped fullerene polymers with generalized Stone-Wales transformation (2012)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] Development of all-electron mixed-basis ab initio program TOMBO and application for hydrogen storage materials (2012)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] Optical absorption spectra of CdSe clusters by all-electron first-principles GW+Bethe-Salpeter method (2012)
  • Author(s): Yoshifumi Noguchi, Osamu Sugino, Momoko Nagaoka, Soh Ishii, and Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] All-electron Mixed Basis Approach For Accurate First Principles Calculations (2012)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: Sendai
• [Presentation] Monte Carlo Simulations for Real Materials (2012)
  • Author(s): Kaoru Ohno
  • Organizer: 6th Int. Conf. on Multiscale Materials Modeling, MMM2012
  • Place of Presentation: Singapore
  • Invited
• [Presentation] All-electron Mixed Basis Approach as An Accurate First-Principles Method (2012)
  • Author(s): Kaoru Ohno
  • Organizer: KIM-JIM Symposium (10/25) at 2012 Fall Conference of the Korean Institute of Metals and Materials
  • Place of Presentation: Changwong, Korea
  • Invited
• [Presentation] Linear-dispersive and flat bands in band structures of one-dimensional peanut-shaped fullerene polymers (2012)
  • Author(s): Kaoru Ohno
  • Organizer: The 7th General Meeting of Asian Consortium on Computational Materials Science - Virtual Organization (ACCMS-VO7)
  • Place of Presentation: 仙台
  • Invited
• [Presentation] 幾何学的特徴に対するピーナッツ型フラーレンポリマーの電子物性依存性 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 第21回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市開港記念会館他
• [Presentation] 全電子混合基底法による自己無撞着GW計算プログラムの開発 (2011)
  • Author(s): 桑原理一、野口良史、大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 富山
• [Presentation] 第一原理計算によるピーナッツ型フラーレンポリマーの電子状態解析 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 富山
• [Presentation] 全電子混合基底法プログラムTOMBOの開発と水素貯蔵材料への応用 (2011)
  • Author(s): 佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
  • Organizer: ナノ学会第9会大会
  • Place of Presentation: 北海道大学
• [Presentation] 水素原子と二酸化炭素の全電子混合基底第一原理分子動力学シミュレーション (2011)
  • Author(s): 池岡幹裕、大野かおる
  • Organizer: ナノ学会第9会大会
  • Place of Presentation: 北海道大学
• [Presentation] 1次元ピーナッツ型フラーレンポリマーの電子状態 (2011)
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第9会大会
  • Place of Presentation: 北海道大学
• [Presentation] Monte Carlo Simulation of Rubber Elasticity (2011)
  • Author(s): Yuto Toriumi and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] First-Principles Calculations of One-Dimensional Peanut-Shaped Fullerene Polymers (2011)
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] First-Principles Molecular Dynamics Simulations of 2H + CO_2 Yielding HCOOH (2011)
  • Author(s): Mikihiro Ikeoka and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] Development of All-Electron Mixed-Basis ab intio Program TOMBO and Application for Developing Hydrogen Storage Materials (2011)
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] Tohoku Mixed Basis Orbitals ab initio Program (TOMBO) (2011)
  • Author(s): Ryoji Sahara, Marcel F. Sluiter, Kaoru Ohno, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] All-Electron Mixed Basis Approach - DFT and Beyond (2011)
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: Singapore
• [Presentation] 1次元ピーナッツ型フラーレンポリマーの電子状態
  • Author(s): 野田祐輔、大野かおる
  • Organizer: ナノ学会第９会大会
  • Place of Presentation: 北海道大学
• [Presentation] 水素原子と二酸化炭素の全電子混合基底第一原理分子動力学シミュレーション
  • Author(s): 池岡幹裕、大野かおる
  • Organizer: ナノ学会第９会大会
  • Place of Presentation: 北海道大学
• [Presentation] 全電子混合基底法プログラムTOMBOの開発と水素貯蔵材料への応用
  • Author(s): 佐原亮二、水関博志、Marcel Sluiter、大野かおる、川添良幸
  • Organizer: ナノ学会第９会大会
  • Place of Presentation: 北海道大学
• [Presentation] All-Electron Mixed Basis Approach － DFT and Beyond
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS6(招待講演)
  • Place of Presentation: シンガポール
• [Presentation] Tohoku Mixed Basis Orbitals ab initio Program (TOMBO)
  • Author(s): Ryoji Sahara, Marcel F. Sluiter,, Kaoru Ohno, Hiroshi Mizuseki, and Yoshiyuki Kawazoe
  • Organizer: ACCMS6(招待講演)
  • Place of Presentation: シンガポール
• [Presentation] Development of All-Electron Mixed-Basis ab intio Program TOMBO and Application for Developing Hydrogen Storage Materials
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
• [Presentation] First-Principles Molecular Dynamics Simulations of 2H + CO2 Yielding HCOOH
  • Author(s): Mikihiro Ikeoka and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
• [Presentation] First-Principles Calculations of One-Dimensional Peanut-Shaped Fullerene Polymers
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
• [Presentation] Monte Carlo Simulation of Rubber Elasticity
  • Author(s): Yuto Toriumi and Kaoru Ohno
  • Organizer: ACCMS6
  • Place of Presentation: シンガポール
• [Presentation] 第一原理計算によるピーナッツ型フラーレンポリマーの電子状態解析
  • Author(s): 野田祐輔、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 富山大学
• [Presentation] 全電子混合基底法による自己無撞着GW計算プログラムの開発
  • Author(s): 桑原理一、野口良史、大野かおる
  • Organizer: 日本物理学会
  • Place of Presentation: 富山大学
• [Presentation] All-electron Mixed Basis Approach For Accurate First Principles Calculations
  • Author(s): Kaoru Ohno
  • Organizer: ACCMS-VO6(招待講演)
  • Place of Presentation: 東北大学金属材料研究所
• [Presentation] Optical absorption spectra of CdSe clusters by all-electron first-principles GW+Bethe-Salpeter method
  • Author(s): Yoshifumi Noguchi, Osamu Sugino, Momoko Nagaoka, Soh Ishii, and Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所
• [Presentation] Development of all-electron mixed-basis ab initio program TOMBO and application for hydrogen storage materials
  • Author(s): Ryoji Sahara, Hiroshi Mizuseki, Marcel Sluiter, Kaoru Ohno, and Yoshiyuki Kawazoe
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所
• [Presentation] Electronic properties of one-dimensional peanut-shaped fullerene polymers with generalized Stone-Wales transformation
  • Author(s): Yusuke Noda and Kaoru Ohno
  • Organizer: ACCMS-VO6
  • Place of Presentation: 東北大学金属材料研究所
• [Book] 岩波講座「計算科学」第3巻『計算と物質』第6章「光励起と物質応答の量子論」 (2012)
  • Author(s): 押山淳、天能精一郎、杉野修、大野かおる、今田正俊、高田康民
  • Publisher: 岩波書店
• [Book] 密度汎関数法の発展ーマテリアルデザインへの応用 (2012)
  • Author(s): 大野かおる、他18名
  • Publisher: 赤井久純、白井光雲編
• [Book] 岩波講座「計算科学」第3巻『計算と物質』 (2012)
  • Author(s): 押山淳
  • Total Pages: 292
  • Publisher: 岩波書店
• [Remarks]
  • URL: http://www.ohno.ynu.ac.jp/