Nakata Ayako 中田彩子

… Alternative Names

Researcher Number	20595152
Other IDs
Affiliation (Current)	2020: 国立研究開発法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, 主任研究員
Affiliation (based on the past Project Information) *help	2016 – 2020: 国立研究開発法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点, 主任研究員 2015: 国立研究開発法人物質・材料研究機構, 国際ナノアーキテクトニクス研究拠点ナノセオリー分野量子物性シミュレーショングループ, 主任研究員 2014: 独立行政法人物質・材料研究機構, 若手国際研究センター, NIMSポスドク研究員 2013 – 2014: 独立行政法人物質・材料研究機構, その他部局等, 研究員
Review Section/Research Field	Principal Investigator Science and Engineering / Physical chemistry / Transformative Research Areas, Section (II) Except Principal Investigator Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related / Transformative Research Areas, Section (II)
Keywords	Principal Investigator 大規模計算 / 大規模DFT計算 / 触媒 / 物性物理 / 理論化学 / ナノ粒子 / 密度汎関数理論 / オーダーN計算 / 基底関数 / 生体分子 … More Except Principal Investigator 大規模DFT計算 / 触媒 / ナノ粒子 / 物性理論 / 量子化学 / 物性物理 / 理論化学 / 大規模第一原理計算 / オーダーN法 / 分子動力学 / ナノ構造物質 / ナノ微粒子触媒 / 超秩序構造 / 欠陥 / アモルファス / 原子分解能ホログラフィー / 量子ビーム Less

Supervision and research support based on a platform for hyper-ordered structures scienceOngoing
- Principal Investigator
  
  林好一
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Nagoya Institute of Technology
大規模・高精度な第一原理計算による超秩序構造の機能解明とデザインPrincipal InvestigatorOngoing
- Principal Investigator
  
  中田彩子
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  National Institute for Materials Science
Development of large-scale first-principles MD and its applications of nano-structured materialsOngoing
- Principal Investigator
  
  宮崎剛
- Project Period (FY)
  2018 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
- Research Institution
  National Institute for Materials Science
Large-scale DFT calculations of active sites around the interface in metallic nanoparticle catalytic systemsPrincipal Investigator
- Principal Investigator
  
  中田彩子
- Project Period (FY)
  2017 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  National Institute for Materials Science
超大規模第一原理計算による担体上金属ナノ粒子触媒における活性サイトの研究Principal Investigator
- Principal Investigator
  
  中田彩子
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  National Institute for Materials Science
Development of analysis methods for spin-orbit interactions in large-scale biomaterialsPrincipal Investigator
- Principal Investigator
  
  NAKATA Ayako
- Project Period (FY)
  2013 – 2014
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  National Institute for Materials Science

All 2020 2019 2018 2017 2016 2015 2014 2013 Other

All Journal Article Presentation

[Journal Article] Large scale and linear scaling DFT with the CONQUEST code2020
- Author(s)
  Nakata Ayako、Baker Jack S.、Mujahed Shereif Y.、Poulton Jack T. L.、Arapan Sergiu、Lin Jianbo、Raza Zamaan、Yadav Sushma、Truflandier Lionel、Miyazaki Tsuyoshi、Bowler David R.
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152
- DOI
  10.1063/5.0005074
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Journal Article] Molecular dynamics study on DNA damage by tritium disintegration2019
- Author(s)
  Nakamura Hiroaki、Miyanishi Hisanori、Yasunaga Takuo、Fujiwara Susumu、Mizuguchi Tomoko、Nakata Ayako、Miyazaki Tsuyoshi、Otsuka Takao、Kenmotsu Takahiro、Hatano Yuji、Saito Shinji
- Journal Title
  
  Jpn. J. Appl. Phys.
  
  Volume: 59 Issue: SA Pages: SAAE01-SAAE01
- DOI
  10.7567/1347-4065/ab460d
- ISSN
  0021-4922, 1347-4065
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K03800, KAKENHI-PROJECT-19K05209, KAKENHI-PROJECT-18H01143, KAKENHI-PROJECT-15K06650
[Journal Article] High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene?metal interfaces2018
- Author(s)
  Romero-Muniz Carlos、Nakata Ayako、Pou Pablo、Bowler David R、Miyazaki Tsuyoshi、Perez Ruben
- Journal Title
  
  Journal of Physics: Condensed Matter
  
  Volume: 30 Pages: 505901-505901
- DOI
  10.1088/1361-648x/aaec4c
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Journal Article] Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory2017
- Author(s)
  Nakata Ayako、Futamura Yasunori、Sakurai Tetsuya、Bowler David R、Miyazaki Tsuyoshi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 13 Pages: 4146-4153
- DOI
  10.1021/acs.jctc.7b00385
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Journal Article] Optimized multi-site local orbitals in the large-scale DFT program CONQUEST2015
- Author(s)
  A. Nakata, D. R. Bowler and T. Miyazaki
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: - Pages: 31427-31433
- DOI
  10.1039/c5cp00934k
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-22104005, KAKENHI-PROJECT-25810015, KAKENHI-PUBLICLY-15H01052, KAKENHI-PROJECT-26246021, KAKENHI-PROJECT-26610120
[Journal Article] Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST2014
- Author(s)
  A. Nakata, D. R. Bowler and T. Miyazaki
- Journal Title
  
  J. Chem. Theory Comput
  
  Volume: 10 Pages: 4813-4822
- DOI
  10.1021/ct5004934
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-22104005, KAKENHI-PROJECT-25810015, KAKENHI-PROJECT-26246021, KAKENHI-PROJECT-26610120
[Journal Article] Density functional theory for comprehensive orbital energy calculations2013
- Author(s)
  A. Nakata and T. Tsuneda
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 139 Pages: 64102-64102
- DOI
  10.1063/1.4817404
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-25810015
[Presentation] Atomic and electronic structure analysis of metallic nanoparticle catalysts by large-scale DFT calculations2019
- Author(s)
  Ayako Nakata, Tsuyoshi Miyazaki
- Organizer
  Materials Meeting 2019
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] Pd@Agコアシェルナノ粒子触媒の構造・電子状態に関する大規模DFT計算2019
- Author(s)
  中田彩子, 宮崎剛
- Organizer
  日本物理学会第74回年次大会
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] 大規模DFT計算によるPd@Agコアシェルナノ粒子触媒の構造・電子状態解析2019
- Author(s)
  中田彩子, 宮崎剛
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] 大規模DFT計算によるPd@Agコアシェルナノ粒子触媒の構造・電子状態解析2019
- Author(s)
  中田彩子、宮崎剛
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] Atomic and electronic structure analysis of Pd@Ag core-shell nanoparticles by large-scale DFT calculations2019
- Author(s)
  Ayako Nakata, Tsuyoshi Miyazaki
- Organizer
  10th Congress of the International Society of Theoretical Chemical Physics (ISTCP-X)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] Large-scale DFT simulation on metallic nanoparticle catalysts2019
- Author(s)
  Ayako Nakata, Tsuyoshi Miyazaki
- Organizer
  ACS 2019 National Meeting & Expo
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Site- and size-dependence of atomic and electronic structures of metallic nanoparticles by large-scale DFT calculations2019
- Author(s)
  Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  14th International Conference on the Structure of Non-Crystalline Materials
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] Large-scale DFT study on Pd@Ag core-shell nanoparticles2019
- Author(s)
  Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  The 22nd Asian Workshop on First-Principles Electronic Structure Calculations
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] Large-scale DFT calculations on metallic systems using multi-site local orbitals in CONQUEST2019
- Author(s)
  Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  International Center for Theoretical Physics
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Eigenstate-analysis using Sakurai-Sugiura method with O(N)-DFT code CONQUEST2018
- Author(s)
  A. Nakata, Y. Futamura, T. Sakurai, David R Bowler, T. Miyazaki
- Organizer
  MolSSI Workshop / ELSI Conference: Solving or Circumventing Eigenvalue Problems in Electronic Structure Theory
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Efficient calculation of electronic structure with the large-scale DFT code CONQUEST2018
- Author(s)
  Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Eigenstate calculations using Sakurai-Sugiura method with the large-scale electronic structure calculation code CONQUEST2018
- Author(s)
  Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  SIAM Conference on Parallel Processing for Scientific Computing
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] 大規模第一原理計算手法による材料シミュレーション2018
- Author(s)
  中田彩子
- Organizer
  透明酸化物光・電子材料第166委員会　第78回研究会
- Invited
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Large-scale DFT calculations using multi-site support functions in CONQUEST2017
- Author(s)
  Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  APS March Meeting 2017
- Place of Presentation
  Ernest Morial Convention Center (New Orleans, USA)
- Year and Date
  2017-03-13
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] 金ナノ粒子触媒の構造・電子状態のサイズ依存性に関する大規模DFT計算2017
- Author(s)
  中田彩子, 宮崎剛
- Organizer
  日本物理学会2017年秋季大会
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Optimized multi-site local orbitals in the large-scale DFT code CONQUEST2017
- Author(s)
  Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki
- Organizer
  18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods
- Place of Presentation
  International Centre for Theoretical Physics (Trieste, Italy)
- Year and Date
  2017-01-13
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] Large-scale DFT calculations of local atomic and electronic structures at active sites in gold nanoparticle catalysts2017
- Author(s)
  Ayako Nakata, Tsuyoshi Miyazaki
- Organizer
  Swedish-Japanese Workshop on 3D-Active-Site Imaging by Novel Micro Beams
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05224
[Presentation] Efficient and accurate local orbital basis functions in a linear-scaling DFT code CONQUEST2016
- Author(s)
  Ayako Nakata, David R. Bowler and Tsuyoshi Miyazaki
- Organizer
  The Seventh Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)
- Place of Presentation
  Ambassador Hotel Kaohsiung (高雄, 台湾）
- Year and Date
  2016-01-25
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] 生体分子の電子状態解析のための大規模第一原理DFT計算手法の開発2016
- Author(s)
  中田彩子, 大塚教雄, David R Bowler, 宮崎剛
- Organizer
  第54回日本生物物理学会年会
- Place of Presentation
  エポカルつくば (つくば市)
- Year and Date
  2016-11-27
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] 金ナノ粒子触媒の構造及び電子状態に関する大規模第一原理計算2016
- Author(s)
  中田彩子, 宮崎剛
- Organizer
  物性研究所短期研究会「原子層上の活性サイトで発現する局所機能物性」
- Place of Presentation
  東京大学物性研究所 (柏市)
- Year and Date
  2016-12-20
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] 大規模第一原理 DFT 計算とその高精度化2016
- Author(s)
  中田彩子
- Organizer
  第3回電子状態理論シンポジウム
- Place of Presentation
  早稲田大学 (東京)
- Year and Date
  2016-11-05
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] マルチサイト法による大規模DFT計算の高効率・高精度化2016
- Author(s)
  中田彩子, David R. Bowler, 宮崎剛
- Organizer
  第19回理論化学討論会
- Place of Presentation
  早稲田大学 (東京)
- Year and Date
  2016-05-24
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] マルチサイト法による大規模第一原理計算：数値最適化と応用計算2016
- Author(s)
  中田彩子, David R. Bowler, 二村保徳, 櫻井鉄也, 宮崎剛
- Organizer
  日本物理学会第71回年次大会
- Place of Presentation
  東北学院大学 (仙台市)
- Year and Date
  2016-03-22
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] Efficient optimization of local orbitals and eigenstate calculations in linear-scaling DFT code CONQUEST2015
- Author(s)
  Ayako Nakata, David R. Bowler, Yasunori Futamura, Tetsuya Sakurai and Tsuyoshi Miyazaki
- Organizer
  International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods
- Place of Presentation
  トリエステ市(イタリア)
- Year and Date
  2015-01-16
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] Efficient optimization of local orbitals and eigenstate calculations i2015
- Author(s)
  Ayako Nakata, David R. Bowler and Tsuyoshi Miyazaki
- Organizer
  Psi-k 2015 conference
- Place of Presentation
  KURSAAL CONGRESS CENTRE (サンセバスチャン, スペイン)
- Year and Date
  2015-09-08
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] Large-scale DFT calculations with multi-site basis functions2015
- Author(s)
  Ayako Nakata, David R. Bowler and Tsuyoshi Miyazaki
- Organizer
  DFT 2015
- Place of Presentation
  University of Debrecen (デブレセン, ハンガリー)
- Year and Date
  2015-09-01
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] Efficient calculations with Multi-site local orbital basis functions i2015
- Author(s)
  Ayako Nakata, David R. Bowler and Tsuyoshi Miyazaki
- Organizer
  2015 ICQC Satellite Symposium in Kobe
- Place of Presentation
  RIKEN AICS (神戸市)
- Year and Date
  2015-06-18
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] Analysis of one-electron wave functions of large-scale systems with O(N) DFT code CONQUEST and Sakurai-Sugiura method2015
- Author(s)
  Ayako Nakata, David R. Bowler, Yasunori Futamura, Tetsuya Sakurai and Tsuyoshi Miyazaki
- Organizer
  2015 SYMPOSIUM FOR THE PROMOTION OF APPLIED RESEARCH COLLABORATION IN ASIA
- Place of Presentation
  台北市(台湾)
- Year and Date
  2015-02-11
- Invited
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] Efficient optimization of local orbitals and eigenstate calculations in linear-scaling DFT program CONQUEST2015
- Author(s)
  Ayako Nakata, David R. Bowler, Yasunori Futamura, Tetsuya Sakurai and Tsuyoshi Miyazaki
- Organizer
  ASIAN 18 workshop
- Place of Presentation
  東京大学物性研究所 (柏市)
- Year and Date
  2015-11-10
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] Efficient optimization of local orbitals and eigenstate calculations i2015
- Author(s)
  Ayako Nakata, David R. Bowler, Yasunori Futamura, Tetsuya Sakurai and Tsuyoshi Miyazaki
- Organizer
  International CECAM-Workshop “Next generation quantum based molecular dynamics: challenges and perspectives”
- Place of Presentation
  University of Bremen (ブレーメン, ドイツ)
- Year and Date
  2015-07-11
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01052
[Presentation] オーダーN法DFT計算プログラムCONQUESTにおける局在軌道の最適化と応用計算2014
- Author(s)
  中田彩子, D. R. Bowler, 宮崎剛
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学東広島キャンパス(広島県東広島市)
- Year and Date
  2014-09-24
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] Development and application of the optimization method for local orbitals in an O(N) DFT program CONQUEST2014
- Author(s)
  Ayako Nakata, David Bowler and Tsuyoshi Miyazaki
- Organizer
  Computational Science Workshop 2014
- Place of Presentation
  つくば国際会議場(茨城県つくば市)
- Year and Date
  2014-08-22
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] Efficient optimization of local orbitals and eigenstate calculations in O(N) DFT code CONQUEST2014
- Author(s)
  Ayako Nakata, David R. Bowler, Yasunori Futamura, Tetsuya Sakurai and Tsuyoshi Miyazaki
- Organizer
  International Symposium on Computics: Quantum Simulation and Design
- Place of Presentation
  東京大学本郷キャンパス(東京都文京区)
- Year and Date
  2014-12-02
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] Efficient Construction of Local Orbitals Basis Functions in Large-Scale DFT calculation code CONQUEST2014
- Author(s)
  Ayako Nakata, D. R. Bowler and Tsuyoshi Miyazaki
- Organizer
  Functionality of Organized Nanostructures 2014
- Place of Presentation
  日本科学未来館(東京都江東区)
- Year and Date
  2014-11-27
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] 内殻・価電子軌道エネルギーを定量的に与える理論
- Author(s)
  常田貴夫, 中田彩子
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター(福岡)
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] 第一原理O(N)計算プログラムCONQUESTにおける局所軌道の最適化手法の開発
- Author(s)
  中田彩子, Bowler David, 宮崎剛
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡市健康づくりサポートセンター(福岡)
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] 第一原理O(N)計算プログラムCONQUESTにおける局在軌道の最適化と応用計算
- Author(s)
  中田彩子, D. R. Bowler, 宮崎剛
- Organizer
  日本物理学会第69会年次大会
- Place of Presentation
  東海大学湘南キャンパス(平塚)
- Data Source
  KAKENHI-PROJECT-25810015
[Presentation] Development of multisite local orbitals in Conquest
- Author(s)
  Ayako Nakata
- Organizer
  Conquest Meeting 2013 & Beyond
- Place of Presentation
  Universite Bordeaux 1 (ボルドー, フランス)
- Data Source
  KAKENHI-PROJECT-25810015

1. 森川良忠 (80358184)

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2. 宮崎剛 (50354147)

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# of Collaborated Products: 9 results
3. 林好一 (20283632)

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4. 石川毅彦 (00371138)

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5. 松下智裕 (10373523)

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6. 志賀元紀 (20437263)

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7. 脇原徹 (70377109)

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8. 久保園芳博 (80221935)

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9. 谷口博基 (80422525)

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10. 小原真司 (90360833)

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11. 鷹野優 (30403017)

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12. 中村浩章

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13. 齋藤誠紀

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14. 久保伸

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15. 常田貴夫

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# of Collaborated Products: 1 results

Nakata Ayako 中田 彩子

NAKATA Ayako 中田 彩子

Research Projects

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Supervision and research support based on a platform for hyper-ordered structures scienceOngoing

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大規模・高精度な第一原理計算による超秩序構造の機能解明とデザインPrincipal InvestigatorOngoing

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Development of large-scale first-principles MD and its applications of nano-structured materialsOngoing

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Large-scale DFT calculations of active sites around the interface in metallic nanoparticle catalytic systemsPrincipal Investigator

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超大規模第一原理計算による担体上金属ナノ粒子触媒における活性サイトの研究Principal Investigator

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Development of analysis methods for spin-orbit interactions in large-scale biomaterialsPrincipal Investigator

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[Journal Article] Large scale and linear scaling DFT with the CONQUEST code2020

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[Journal Article] Molecular dynamics study on DNA damage by tritium disintegration2019

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[Journal Article] High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene?metal interfaces2018

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[Journal Article] Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory2017

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[Journal Article] Optimized multi-site local orbitals in the large-scale DFT program CONQUEST2015

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[Journal Article] Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST2014

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[Journal Article] Density functional theory for comprehensive orbital energy calculations2013

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[Presentation] Atomic and electronic structure analysis of metallic nanoparticle catalysts by large-scale DFT calculations2019

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Nakata Ayako 中田彩子

NAKATA Ayako 中田彩子