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中田 彩子
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305-0044 茨城県つくば市並木1-1 [アクセス]
  • 論文・発表

[論文] | [書籍] | [会議録] | [口頭発表] | [その他の文献] | [特許]

論文 TSV

2021
  1. Haolun Li, Susumu Fujiwara, Hiroaki Nakamura, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Shinji Saito. Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field. Japanese Journal of Applied Physics. 60 [SA] (2021) SAAB06 10.35848/1347-4065/abbdc8
2020
  1. Edhuan Ismail, Nurul Hakimah Lazim, Ayako Nakata, Ayumi Iwasawa, Risako Yamanaka, Izumi Ichinose. Plasma-induced Interfacial Crosslinking of Liquid Polydimethylsiloxane Films and Their Organic Solvent Permeation Performance. Chemistry Letters. 49 [11] (2020) 1286-1290 10.1246/cl.200504
  2. Didrik R. Småbråten, Ayako Nakata, Dennis Meier, Tsuyoshi Miyazaki, Sverre M. Selbach. First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO3. Physical Review B. 102 [14] (2020) 10.1103/physrevb.102.144103
  3. Takato Mitsudome, Min Sheng, Ayako Nakata, Jun Yamasaki, Tomoo Mizugaki, Koichiro Jitsukawa. A cobalt phosphide catalyst for the hydrogenation of nitriles. Chemical Science. 11 [26] (2020) 6682-6689 10.1039/d0sc00247j
  4. Hiroaki Nakamura, Hisanori Miyanishi, Takuo Yasunaga, Susumu Fujiwara, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Takao Otsuka, Takahiro Kenmotsu, Yuji Hatano, Shinji Saito. Molecular dynamics study on DNA damage by tritium disintegration. Japanese Journal of Applied Physics. 59 [SA] (2020) SAAE01 10.7567/1347-4065/ab460d
2018
  1. Carlos Romero-Muñiz, Ayako Nakata, Pablo Pou, David R Bowler, Tsuyoshi Miyazaki, Rubén Pérez. High-accuracy large-scale DFT calculations using localized orbitals in complex electronic systems: the case of graphene–metal interfaces. Journal of Physics: Condensed Matter. 30 [50] (2018) 505901 10.1088/1361-648x/aaec4c
2017
  1. Ayako Nakata, Yasunori Futamura, Tetsuya Sakurai, David R Bowler, Tsuyoshi Miyazaki. Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory. Journal of Chemical Theory and Computation. 13 [9] (2017) 4146-4153 10.1021/acs.jctc.7b00385
  2. Takao Tsuneda, Raman K. Singh, Ayako Nakata. On low-lying excited states of extended nanographenes. Journal of Computational Chemistry. 38 [23] (2017) 2020-2029 10.1002/jcc.24846
2016
  1. Takao Tsuneda, Raman K. Singh, Ayako Nakata. Relationship between orbital energy gaps and excitation energies for long-chain systems. Journal of Computational Chemistry. 37 [16] (2016) 1451-1462 10.1002/jcc.24357
2015
  1. Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki. Optimized multi-site local orbitals in the large-scale DFT program CONQUEST. Physical Chemistry Chemical Physics. 17 [47] (2015) 31427-31433 10.1039/c5cp00934k
2014
  1. Ayako Nakata, David R. Bowler, Tsuyoshi Miyazaki. Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST. Journal of Chemical Theory and Computation. 10 [11] (2014) 4813-4822 10.1021/ct5004934
2013
  1. Ayako Nakata, Takao Tsuneda. Density functional theory for comprehensive orbital energy calculations. The Journal of Chemical Physics. 139 [6] (2013) 064102 10.1063/1.4817404

書籍 TSV

会議録 TSV

口頭発表 TSV

2019
  1. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. Atomic and electronic structure analysis of metallic nanoparticle catalysts by large-scale DFT calculations. MATERIALS RESEARCH MEETING 2019. 2019
  2. NAKATA, Ayako, BOWLER David, MIYAZAKI, Tsuyoshi. Large scale DFT study on Pd@Ag core shell nanoparticles. TIAかけはしポスター交流会2019「-計算と計測のデータ同化による革新的物質材料解析手法の調査-」. 2019
  3. NAKATA, Ayako, Bowler David, MIYAZAKI, Tsuyoshi. Site- and size-dependence of atomic and electronic structures of metallic nanoparticles by large-scale DFT calculations. 14th International Conference on the Structure of Non-Crystalline Materials. 2019
  4. NAKATA, Ayako, BOWLER David, MIYAZAKI, Tsuyoshi. Large-scale DFT study on Pd@Ag core-shell nanoparticles. The 22nd Asian Workshop on First-Principles Electronic Structure Calculations. 2019
  5. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. Atomic and electronic structure analysis of Pd@Ag core-shell nanoparticles by large-scale DFT calculations. 10th Triennial Congress of the International Society for Theoretical Chemical Physics . 2019
  6. 中田 彩子, 宮崎 剛. 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. 第22回理論化学討論会. 2019
  7. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. Large-scale DFT simulation on metallic nanoparticle catalysts. 257th ACS National Meeting & Exposition. 2019
  8. 中田彩子, 宮崎剛. 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. 日本物理学会 第74回年次大会. 2019
  9. NAKATA, Ayako, MIYAZAKI, Tsuyoshi, DavidBOWLER. Large-scale DFT calculations on metallic systems using multi-site local orbitals in CONQUEST. 19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods. 2019
2018
  1. NAKATA, Ayako, MIYAZAKI, Tsuyoshi, SODEYAMA, Keitaro. Large-Scale First-Principles Simulation on Li-Intercalated Graphite. AMERICAS INTERNATIONAL MEETING ON ELECTROCHEMISTRY AND SOLID STATE SCIENCE 2018. 2018
  2. NAKATA, Ayako, FUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. 大規模第一原理計算による材料の構造・電子状態解析. 原子分解能ホログラフィー研究会Spring-8シンポジウム2018サテライト. 2018
  3. NAKATA, Ayako, FUTAMURAYasunori, SAKURAITetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. Eigenstate-analysis using Sakurai-Sugiura method with O(N)-DFT code CONQUEST. ELSI Workshop 2018. 2018
  4. NAKATA, Ayako, FUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. Eigenstate Calculations using Sakurai-Sugiura Method with the Large-scale Electronic Structure Calculation Code CONQUEST. SIAM Conference on Parallel Processing for Scientific Computing. 2018
  5. 宮崎 剛, ラザ ザマアン, 中田 彩子. CONQUESTの最近の発展. 第4回サブ課題C会議. 2018
  6. 宮崎 剛, 中田 彩子, 豊田雅之. 大規模第一原理計算手法開発による界面構造・物性解析. 研究会「界面AI科学」. 2018
  7. NAKATA, Ayako. 大規模第一原理計算手法による材料シミュレーション. 透明酸化物光・電子材料第166委員会 第78回研究会. 2018
  8. NAKATA, Ayako, FUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. Efficient calculation of electronic structure with the large-scale DFT code CONQUEST. Int WS on Massively Parallel Programming for Quant Chem & Phys. 2018
2017
  1. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 金属ナノ粒子触媒の接続界面における活性発現機構に対する大規模第一原理計算. 科研費新学術領域研究「3D活性サイト科学」公募研究発表会. 2017
  2. NAKATA, Ayako. Large-scale DFT calculations of local atomic and electronic structures of gold nanoparticle catalysts. Conquest workshop. 2017
  3. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 担持された金属ナノ微粒子に対する大規模第一原理シミュレーション. 第4回「京」を中核とするHPCIシステム利用研究課題 成果報告会. 2017
  4. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations of local atomic and electronic structures at active sites in gold nanoparticle catalysts. Swdn-Jpn Workshop on 3D-Active-Site Imaging by Novel Micro Beams. 2017
  5. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 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. 日本物理学会2017年秋季大会. 2017
  6. NAKATA, Ayako, FUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. O(N)法DFT計算プログラムCONQUESTと櫻井杉浦法を用いた大規模系の電子状態解析. TIAかけはしポスター交流会2017. 2017
  7. LIN, Jianbo, NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Large-scale DFT study on the Structural optimization and electronic properties of Ge/Si core-shell nanowires. The International Conference on Theoretical and Applied Physics. 2017
  8. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Accurate and efficient local orbital functions in large-scale DFT code CONQUEST. Mini workshop in National Taiwan University. 2017
  9. NAKATA, Ayako, FUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. Multi-site support function and efficient eigenstate calculation in CONQUEST. Conquest Workshop 2017. 2017
  10. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 金属ナノ粒子触媒の活性サイトにおける局所構造、電子状態の大規模第一原理計算. 3D活性サイト科学 公募班キックオフミーティング. 2017
  11. NAKATA, Ayako, BOWLERDavid, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations using multi-site support functions in CONQUEST. APS March Meeting 2017. 2017
  12. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 金属ナノ粒子触媒の活性サイトにおける局所構造、電子状態の大規模第一原理計算. 3D活性サイト科学 第五回成果発表会. 2017
  13. LIN, Jianbo, NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Linear-scaling DFT study on the structural optimization and electronic properties of real size Ge/Si core-shell nanowires. International Workshop on Computational Science 2017. 2017
  14. MIYAZAKI, Tsuyoshi, LIN, Jianbo, NAKATA, Ayako, BOWLER, David. Large-scale first-principles study of Si/Ge core-shell nanowires using a linear-scaling technique. 18th Int.l WS on Comp. Physics and Materials Science:. 2017
  15. NAKATA, Ayako, BOWLERDavid, MIYAZAKI, Tsuyoshi. Optimized multi-site local orbitals in the large-scale DFT code CONQUEST. Total Energy and Force Methods. 2017
2016
  1. NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 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. 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. 2016
  2. MIYAZAKI, Tsuyoshi, LIN, Jianbo, NAKATA, Ayako, BOWLER, David. オーダーN法第一原理計算プログラムCONQUESTの開発と Si/Geコアシェルナノワイヤに対する理論研究. 第1回CDMSI(ポスト「京」重点課題(7))シンポジウム. 2016
  3. NAKATA, Ayako, OTSUKA Takao, BOWLER David R, MIYAZAKI, Tsuyoshi. 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. 第54回日本生物物理学会年会. 2016
  4. NAKATA, Ayako. 大規模第一原理 DFT 計算とその高精度化. 第3回電子状態理論シンポジウム. 2016
  5. NAKATA, Ayako, FUTAMURAYasunori, SAKURAITetsuya, BOWLERDavid, MIYAZAKI, Tsuyoshi. オーダーN法DFT計算プログラムCONQUESTと櫻井杉浦法を用いた大規模系の電子状態解析. 第8回「学際計算科学による新たな知の発見・統合・創出」シンポジウ. 2016
  6. LIN, Jianbo, NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 大規模第一原理計算によるSi/Geコアシェルナノワイヤの構造最適化と電子状態に対する研究II. 日本物理学会 2016年秋季大会. 2016
  7. NAKATA, Ayako, FUTAMURAYasunori, SAKURAITetsuya, BOWLERDavid, MIYAZAKI, Tsuyoshi. 第一原理DFT計算の大規模・高精度化と効率的な解析手法の導入. TIAかけはしポスター交流会. 2016
  8. LIN, Jianbo, NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 大規模第一原理計算による Si/Ge コアシェルナノワイヤの構造最適化に対する研究. ”TIAかけはし”ポスター交流会. 2016
  9. LIN, Jianbo, NAKATA, Ayako, MIYAZAKI, Tsuyoshi. 大規模第一原理計算によるSi/Geコアシェルナノワイヤの構造と 電子状態の理解に対する研究. 第1回ポスト「京」重点課題(7)研究会. 2016
  10. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. マルチサイト法による大規模DFT計算の高効率・高精度化. 第19回理論化学討論会. 2016
  11. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. 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. 日本物理学会第71回年次大会. 2016
  12. NAKATA, Ayako. 大規模第一原理計算による金属ナノ粒子触媒の構造および電子状態の研究. 3D活性サイト科学 第三回成果報告会. 2016
  13. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Efficient and accurate local orbital basis functions in a linear-scaling DFT code CONQUEST. APCTCC7. 2016
  14. NAKATA, Ayako. マルチサイト基底関数による大規模DFT計算の高効率・高精度化. 大阪大学産業科学研究所共同研究会. 2016
2015
  1. NAKATA, Ayako, BOWLER, David, FUTAMURA Yasunori, SAKURAI Tetsuya, MIYAZAKI, Tsuyoshi. Efficient optimization of local orbitals and eigenstate calculations in linear-scaling DFT program CONQUEST. The 18th Asian Workshop. 2015
  2. LIN, Jianbo, NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. The structural and electronic properties of Ge/Si core-shell nanowires: Linear-scaling DFT study. The 18th Asian Workshop. 2015
  3. NAKATA, Ayako. CONQUESTによる金ナノ粒子への酸素吸着 の電子状態計算. 新学術領域「3D活性サイト科学」理論班ミーティング. 2015
  4. LIN, Jianbo, NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Linear-scaling DFT study on the structural and electronic properties of Ge/Si core-shell nanowires. Ψk-2015 conference. 2015
  5. NAKATA, Ayako, BOWLER, David, FUTAMURA Yasunori, SAKURAI Tetsuya, MIYAZAKI, Tsuyoshi. Efficient optimization of local orbitals and eigenstate calculations in O(N) DFT program CONQUEST. Ψk-2015 conference. 2015
  6. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Large-scale DFT calculations with multi-site basis functions. DFT 2015. 2015
  7. NAKATA, Ayako, BOWLER, David, FUTAMURA Yasunori, SAKURAI Tetsuya, MIYAZAKI, Tsuyoshi. Efficient optimization of local orbitals and eigenstate calculations in order-N DFT program CONQUEST. CECAM QMD. 2015
  8. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Efficient calculations with Multi-site local orbital basis functions in order-N DFT code CONQUEST. 2015 ICQC Satellite Symposium in Kobe. 2015
  9. NAKATA, Ayako, FUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. O(N)-DFT計算プログラムCONQUESTと櫻井杉浦法による大規模系の一電子波動関数解析. 日本物理学会第70回年次大会. 2015
  10. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Efficient optimization of local orbitals and eigenstate calculations in first-principles order-N DFT program CONQUEST. MANA International Symposium 2015. 2015
  11. NAKATA, Ayako, BOWLER, David, FUTAMURA Yasunori, SAKURAI Tetsuya, MIYAZAKI, Tsuyoshi. Analysis of one-electron wave functions of large-scale systems with O(N) DFT code CONQUEST and Sakurai-Sugiura method. SPARCA 2015. 2015
  12. NAKATA, Ayako, BOWLER, David, FUTAMURA Yasunori, SAKURAI Tetsuya, MIYAZAKI, Tsuyoshi. Efficient optimization of local orbitals and eigenstate calculations in linear-scaling DFT code CONQUEST. Total Energy and Force Methods. 2015
2014
  1. MIYAZAKI, Tsuyoshi, ARITA, Michiaki, NAKATA, Ayako, BOWLER, David, Yasunori Futamura, Tetsuya Sakurai. オーダーN法DFTプログラムCONQUESTの最近の発展:分子動力学と電子状態解析. 第5回CMSI研究会. 2014
  2. NAKATA, Ayako, BOWLER, David, FUTAMURA Yasunori, SAKURAI Tetsuya, MIYAZAKI, Tsuyoshi. Efficient optimization of local orbitals and eigenstate calculations in O(N) DFT code CONQUEST. ISC-QSD2014. 2014
  3. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Efficient Construction of Local Orbitals Basis Functions in Large-Scale DFT calculation code CONQUEST. Functionality of Organized Nanostructures 2014. 2014
  4. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. オーダー(N) DFT計算プログラムCONQUESTによる大規模系の構造・電子状態計算. 第1回「3D活性サイト科学」公開ワークショップ. 2014
  5. NAKATA, Ayako. Recent progress of a linear-scaling DFT code CONQUEST. Modeling and simulation of complex matters. 2014
  6. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. 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. 第8回分子科学討論会. 2014
  7. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Development and application of the optimization method for local orbitals in an O(N) DFT program CONQUEST. Computational Science Workshop 2014. 2014
  8. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. 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. 日本物理学会第69回年次大会. 2014
  9. NAKATA, Ayako, HUTAMURA Yasunori, SAKURAI Tetsuya, BOWLER, David, MIYAZAKI, Tsuyoshi. O(N)-DFT計算プログラムCONQUESTにおける局所軌道の最適化と固有値計算. コンピューティクスによる物質デザイン:複合相関と非平衡ダイナミク. 2014
  10. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Development and applications of a novel optimization method for local orbitals in the first principles order-N DFT program CONQUEST. MANA International Symposium 2014. 2014
2013
  1. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. 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. 「コンピューティクスによる物質デザイン:複合相関と非平衡ダイナミ. 2013
  2. NAKATA, Ayako. Development of multisite local orbitals in Conquest. Conquest Meeting 2013 & Beyond. 2013
  3. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. 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. 第16回理論化学討論会. 2013
  4. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. 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. 合同研究会 計算物性物理学の新展開. 2013
2012
  1. NAKATA, Ayako, BOWLER, David, MIYAZAKI, Tsuyoshi. Development of multisite local orbitals in an O(N) DFT code CONQUEST. ISC-QSD. 2012
  2. NAKATA, Ayako, MIYAZAKI, Tsuyoshi, BOWLER, David. 第一原理O(N)計算プログラムCONQUESTにおける局在基底の最適化. 日本物理学会2012年秋季大会. 2012
  3. NAKATA, Ayako, MIYAZAKI, Tsuyoshi, BOWLER, David. 第一原理オーダーN計算プログラムCONQUESTにおける局在軌道の最適化. 第6回分子科学討論会2012東京. 2012
  4. MIYAZAKI, Tsuyoshi, NAKATA, Ayako, ARAPAN, Sergiu, ARITA, Michiaki, OOTSUKA, Takao, BOWLER, David. オーダーN法DFT計算プログラムCONQUESTの開発:並列化効率と局在基底の最適化. 文科省「次世代ナノ統合」「次世代生命(ライフ)」公開シンポジウム. 2012
  5. MIYAZAKI, Tsuyoshi, ARITA, Michiaki, NAKATA, Ayako, ARAPAN, Sergiu, OOTSUKA, Takao, BOWLER, David. オーダーN法第一原理計算プログラムCONQUESTの並列化効率. 物性研究所共同利用スパコン成果報告会 「計算科学の課題と展望」. 2012
2011
  1. NAKATA, Ayako, TSUNEDA Takao, HIRAO Kimihiko. Long-range corrected spin-orbit TDDFT calculations. ASIAN-14. 2011
  2. NAKATA, Ayako, TSUNEDA Takao, HIRAO Kimihiko. Spin-orbit TDDFT calculations with long-range correction. ISTCP-VII. 2011

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