HOME > Profile > NAKATA, Ayako
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- 305-0044 1-1 Namiki Tsukuba Ibaraki JAPAN [Access]
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Research
- Keywords
Quantum chemistry, First-principles calculation, Large-scale DFT simulation
PublicationsNIMS affiliated publications since 2004.
Research papers
- 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
- 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
- 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
Presentations
- 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
- 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
- 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
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