- Address
- 305-0047 茨城県つくば市千現1-2-1 [アクセス]
研究内容
- Keywords
Simulations, theory development, ab initio, DFT, TDDFT, TDGW, computational materials science, computational chemistry, materials science, quantum chemistry
Code development, density functional theory (DFT), quantum chemistry, excited-state linear- response (LR) time-dependent density functional theory (TDDFT), excited-state dynamics using real-time (RT) TDDFT and state-of-the-art TDGW, excitation energy transfer processes, electron transfer processes, charge transfer excitons, ab initio calculations, thermal transport, lattice dynamics, thermo- electrics, two-dimensional (2D) materials and defects on these materials, cement chemistry
出版物2004年以降のNIMS所属における研究成果や出版物を表示しています。
論文
- Aaditya Manjanath, Ryoji Sahara, Yoshiyuki Kawazoe, Kaoru Ohno. Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule. Nanomaterials. 14 [22] (2024) 1775 10.3390/nano14221775 Open Access
- Aaditya Manjanath, David Casanova, Ryoji Sahara, Chao‐Ping Hsu. Localized Molecular Orbitals for Single Excitation Theories. Journal of Computational Chemistry. 47 [1] (2026) e70293 10.1002/jcc.70293
- Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe. Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis. The Journal of Chemical Physics. 160 [18] (2024) 184102 10.1063/5.0202590 Open Access
口頭発表
- SAHARA, Ryoji, SAENGDEEJING, Arkapol, MANJANATH, Aaditya, DAHULE, Rohit Sanjay, Kyosuke Ueda, Takayuki Narushima, Yoko Yamabe-Mitarai, Kaoru Ohno, Yoshiyuki Kawazoe. Theoretical design of structural materials. The 44th Samahang Pisika ng Pilipinas (SPP) Physics Conference and Annual Meeting. 2026 招待講演
- MANJANATH, Aaditya, SAHARA, Ryoji, OHNO Kaoru, KAWAZOE Yoshiyuki. Revisiting the ring-opening mechanisms of oxirane using time-dependent GW molecular dynamics. American Physical Society Global Physics Summit. 2026
- SAHARA, Ryoji, SAENGDEEJING, Arkapol, MANJANATH, Aaditya, DAHULE, Rohit Sanjay. A multi-scale modelling without empirical parameter to design structural materials. Materials Science and Metallurgical Engineering Special Seminar. 2026 招待講演
その他の文献
- MANJANATH, Aaditya. An atomistic deep dive into chemical reactions. Indian Scientists' Association in Japan Newsletter. 9 [2] (2024) 4-6
この機能は所内限定です。
この機能は所内限定です。