Nakata Ayako 中田彩子

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NAKATA Ayako 中田彩子

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Researcher Number	20595152
Other IDs
Affiliation (Current)	2025: 国立研究開発法人物質・材料研究機構, ナノアーキテクトニクス材料研究センター, 主幹研究員
Affiliation (based on the past Project Information) *help	2023 – 2024: 国立研究開発法人物質・材料研究機構, ナノアーキテクトニクス材料研究センター, 主幹研究員 2021 – 2023: 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, 主幹研究員 2016 – 2021: 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 / Transformative Research Areas, Section (II) / Physical chemistry Except Principal Investigator Transformative Research Areas, Section (II) / Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
Keywords	Principal Investigator 理論化学 / 物性物理 / ナノ粒子 / 触媒 / 大規模DFT計算 / 大規模計算 / 化学反応解析 / 酸化物 / 巨大誘電応答 / 金属含有タンパク質 … More / 大域的構造探索 / 超秩序構造 / 分子動力学計算 / 化学反応計算 / 大規模第一原理計算 / 第一原理計算 / 金属ナノ粒子 / 金ナノ粒子 / スピン軌道相互作用 / 生体分子 / 基底関数 / オーダーN計算 / 密度汎関数理論 … More Except Principal Investigator 微小重力実験 / 局所構造 / 逆モンテカルロ法 / トポロジー解析 / PDF解析 / ガラス / 複合欠陥 / 量子ビーム / 原子分解能ホログラフィー / アモルファス / 欠陥 / 超秩序構造 / ナノ微粒子触媒 / 分子動力学 / オーダーN法 / 大規模第一原理計算 / 理論化学 / 物性物理 / ナノ粒子 / 触媒 / ナノ構造物質 / 第一原理計算 / 量子化学 / 物性理論 / ナノ粒子触媒 / ナノ物質 / 大規模DFT計算 Less

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 Investigator
- 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
Supervision and research support based on a platform for hyper-ordered structures science
- 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
Development of large-scale first-principles MD and its applications of nano-structured materials
- Principal Investigator
  
  MIYAZAKI Tsuyoshi
- 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 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 Other

All Journal Article Presentation Book

[Book] Density Functional Theory Calculations for Materials with Complex Structures2023
- Author(s)
  Ayako Nakata, Yoshitada Morikawa
- Total Pages
  30
- Publisher
  Springer
- ISBN
  9789819952342
- Data Source
  KAKENHI-PLANNED-20H05883
[Book] Large-Scale First-Principles Calculation Technique for Nanoarchitectonics: Local Orbital and Linear-Scaling DFT Methods with the CONQUEST Code (System-Materials Nanoarchitectonics)2022
- Author(s)
  T. Miyazaki, A. Nakata, D. R. Bowler
- Total Pages
  338
- Publisher
  Springer, Tokyo
- ISBN
  9784431569114
- Data Source
  KAKENHI-PROJECT-18H01143
[Journal Article] Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields2024
- Author(s)
  Tanaka Atsushi、Saito Atsuki、Murata Takashi、Nakata Ayako、Miyazaki Tsuyoshi
- Journal Title
  
  Journal of Non-Crystalline Solids
  
  Volume: 625 Pages: 122714-122714
- DOI
  10.1016/j.jnoncrysol.2023.122714
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-20H05883
[Journal Article] 超秩序構造の理論計算による解明に向けて-第一原理計算や分子動力学、機械学習による解析-2023
- Author(s)
  中田彩子、宮崎剛、鷹野優、森川良忠
- Journal Title
  
  CERAMICS JAPAN
  
  Volume: 58 Pages: 522-526
- Data Source
  KAKENHI-PLANNED-20H05883
[Journal Article] Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus2022
- Author(s)
  H. Ishikawa, S. Yamaguchi, A. Nakata, K. Nakajima, S. Yamazoe, J. Yamasaki, T. Mizugaki, T. Mitsudome
- Journal Title
  
  JACS Au
  
  Volume: 2 Issue: 2 Pages: 419-427
- DOI
  10.1021/jacsau.1c00461
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-20H05879, KAKENHI-PLANNED-20H05883, KAKENHI-PROJECT-21K04776, KAKENHI-PROJECT-20H02523
[Journal Article] Large-Scale DFT Methods for Calculations of Materials with Complex Structures2022
- Author(s)
  Nakata Ayako、Bowler David R.、Miyazaki Tsuyoshi
- Journal Title
  
  Journal of the Physical Society of Japan
  
  Volume: 91 Issue: 9 Pages: 91011-91011
- DOI
  10.7566/jpsj.91.091011
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Journal Article] The Emergence of Multiple Coordination Numbers in Gold-Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism2021
- Author(s)
  Nakanishi Waka、Nakata Ayako、Perez Paola、Takeuchi Masayuki、Joachim Christian、Sagisaka Keisuke
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 125 Issue: 18 Pages: 9937-9946
- DOI
  10.1021/acs.jpcc.1c02456
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Journal Article] Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives2021
- Author(s)
  Ishikawa Hiroya、Sheng Min、Nakata Ayako、Nakajima Kiyotaka、Yamazoe Seiji、Yamasaki Jun、Yamaguchi Sho、Mizugaki Tomoo、Mitsudome Takato
- Journal Title
  
  ACS Catalysis
  
  Volume: 11 Issue: 2 Pages: 750-757
- DOI
  10.1021/acscatal.0c03300
- NAID
  120006952198
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18H01143, KAKENHI-PROJECT-18H01790, KAKENHI-PROJECT-20H02523, KAKENHI-PROJECT-18KK0135, KAKENHI-PLANNED-20H05879, KAKENHI-PROJECT-21K04776
[Journal Article] Hydrotalcite-Supported Cobalt Phosphide Nanorods as a Highly Active and Reusable Heterogeneous Catalyst for Ammonia-Free Selective Hydrogenation of Nitriles to Primary Amines2021
- Author(s)
  M. Sheng, S. Yamaguchi, A. Nakata, S. Yamazoe, K. Nakajima, J. Yamasaki, T. Mizugaki, T. Mitsudome
- Journal Title
  
  ACS Sustainable Chemistry & Engineering
  
  Volume: 33 Issue: 33 Pages: 11238-11246
- DOI
  10.1021/acssuschemeng.1c03667
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05879, KAKENHI-PLANNED-20H05883, KAKENHI-PROJECT-20H02523, KAKENHI-PROJECT-21K04776
[Journal Article] First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO32020
- Author(s)
  Smabraten Didrik R.、Nakata Ayako、Meier Dennis、Miyazaki Tsuyoshi、Selbach Sverre M.
- Journal Title
  
  Physical Review B
  
  Volume: 102 Issue: 14
- DOI
  10.1103/physrevb.102.144103
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Journal Article] Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field2020
- Author(s)
  Li Haolun、Fujiwara Susumu、Nakamura Hiroaki、Mizuguchi Tomoko、Nakata Ayako、Miyazaki Tsuyoshi、Saito Shinji
- Journal Title
  
  Japanese Journal of Applied Physics
  
  Volume: 60 Issue: SA Pages: SAAB06-SAAB06
- DOI
  10.35848/1347-4065/abbdc8
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K03800, KAKENHI-PROJECT-19K05209, KAKENHI-PROJECT-18H01143
[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 Issue: 16
- 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
  
  Japanese Journal of Applied Physics
  
  Volume: 59 Issue: SA Pages: SAAE01-SAAE01
- DOI
  10.7567/1347-4065/ab460d
- NAID
  210000157157
- 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 Issue: 50 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 Issue: 9 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., published online
  
  Volume: - Issue: 47 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 Issue: 11 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
  
  J. Chem. Phys.
  
  Volume: 139 Issue: 6 Pages: 64102-64102
- DOI
  10.1063/1.4817404
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24350005, KAKENHI-PROJECT-25810015
[Presentation] Large-scale DFT calculations for nanoarchitectonics2024
- Author(s)
  Ayako Nakata
- Organizer
  APS March Meeting 2024
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] Large-scale DFT calculations using CONQUEST code for materials with complex structures2024
- Author(s)
  Ayako Nakata
- Organizer
  International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP2024)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] 大規模DFT計算手法の開発とナノ材料への応用2023
- Author(s)
  中田彩子
- Organizer
  アトムハイブリッドシンポジウム
- Invited
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] Large-scale DFT calculations of materials with complex structures2023
- Author(s)
  Ayako Nakata
- Organizer
  WE-Heraeus-Seminar: Beyond Imperfections: New Structure-Property Relationships in Ceramics and Glasses
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] Large-scale DFT calculations for materials with complex structures2023
- Author(s)
  Ayako Nakata
- Organizer
  The 6th China-Japan-Korea Workshop on Theoretical and Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] Large-scale DFT calculations using multi-site support functions for materials with complex structures2023
- Author(s)
  Ayako Nakata
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC 2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] 大規模第一原理計算プログラム CONQUESTの開発と公開：　ナノ構造物質の原子と電子の振る舞いをコンピュータで解明2022
- Author(s)
  宮崎剛、中田彩子
- Organizer
  ＳＡＴテクノロジー・ショーケース
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] 大規模第一原理DFT計算による材料解析2022
- Author(s)
  中田彩子
- Organizer
  産研テクノサロン第105回
- Invited
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] 実材料解析に向けた大規模DFT計算手法の開発と応用2022
- Author(s)
  中田彩子
- Organizer
  日本コンピュータ化学会20周年記念シンポジウム
- Invited
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] Large-Scale DFT Calculations for Materials with ComplicatedStructures2021
- Author(s)
  Ayako Nakata, Tsuyoshi Miyazaki, David R. Bowler
- Organizer
  MANA international symposium 2021 jointly with ICYS
- Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] Large-Scale DFT Calculations for Materials with Complicated Structures2021
- Author(s)
  Ayako Nakata, Tsuyoshi Miyazaki, David R. Bowler
- Organizer
  MANA International Symposium 2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H01143
[Presentation] 複雑、不規則材料のための大規模第一原理計算2021
- Author(s)
  中田彩子
- Organizer
  日本物理学会第76回年会
- Invited
- Data Source
  KAKENHI-PLANNED-20H05883
[Presentation] 複雑、不規則材料のための大規模第一原理計算2021
- Author(s)
  中田彩子
- Organizer
  日本物理学会　第76回年次大会(2021年)
- Invited
- Data Source
  KAKENHI-PROJECT-18H01143
[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] 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] 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] 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] 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] 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] 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 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] 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] 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] 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] 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] 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] 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] 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] 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 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] 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] 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] 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] 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 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] 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 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] 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] 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] 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] 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] 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] 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] 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
[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

1. 森川良忠 (80358184)

# of Collaborated Projects: 2 results

# of Collaborated Products: 2 results
2. MIYAZAKI Tsuyoshi (50354147)

# of Collaborated Projects: 1 results

# of Collaborated Products: 12 results
3. 鷹野優 (30403017)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
4. 林好一 (20283632)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 谷口博基 (80422525)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. 脇原徹 (70377109)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. 小原真司 (90360833)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. 石川毅彦 (00371138)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
9. 志賀元紀 (20437263)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
10. 久保園芳博 (80221935)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. 松下智裕 (10373523)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. 中島清隆

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
13. 常田貴夫

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
14. 中村浩章

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
15. 齋藤誠紀

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results

Nakata Ayako 中田 彩子

NAKATA Ayako 中田 彩子

Research Projects

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Co-Researchers

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 Investigator

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

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

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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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[Book] Density Functional Theory Calculations for Materials with Complex Structures2023

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[Book] Large-Scale First-Principles Calculation Technique for Nanoarchitectonics: Local Orbital and Linear-Scaling DFT Methods with the CONQUEST Code (System-Materials Nanoarchitectonics)2022

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[Journal Article] Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields2024

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[Journal Article] 超秩序構造の理論計算による解明に向けて-第一原理計算や分子動力学、機械学習による解析-2023

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[Journal Article] Phosphorus-Alloying as a Powerful Method for Designing Highly Active and Durable Metal Nanoparticle Catalysts for the Deoxygenation of Sulfoxides: Ligand and Ensemble Effects of Phosphorus2022

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[Journal Article] Large-Scale DFT Methods for Calculations of Materials with Complex Structures2022

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[Journal Article] The Emergence of Multiple Coordination Numbers in Gold-Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism2021

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[Journal Article] Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives2021

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Nakata Ayako 中田彩子

NAKATA Ayako 中田彩子