年単位の研究成果
Fingerprint Hiromi Nakaiが取り組む研究トピックをご確認ください。これらのトピックラベルは、この人物の研究に基づいています。これらを共に使用することで、固有の認識が可能になります。
- 4 同様のプロファイル
Density functional theory
Chemical Compounds
Molecular orbitals
Chemical Compounds
Excited states
Chemical Compounds
orbitals
Physics & Astronomy
Molecules
Chemical Compounds
Electrons
Chemical Compounds
Electron correlations
Chemical Compounds
molecular orbitals
Physics & Astronomy
ネットワーク
最近の共同研究。丸をクリックして詳細を確認しましょう。
研究成果 1990 2019
Bond Energy Density Analysis Combined with Informatics Technique
Nakai, H., Seino, J. & Nakamura, K., 2019 9 12, ： : The journal of physical chemistry. A. 123, 36, p. 7777-7784 8 p.研究成果: Article
Chemical bonds
flux density
Hydrocarbons
Linear equations
chemical bonds
3
引用
(Scopus)
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations
Nishimura, Y. & Nakai, H., 2019 1 1, ： : Journal of Computational Chemistry.研究成果: Article
Tight-binding
Divide and conquer
Density Functional
Quantum Systems
Molecular Dynamics Simulation
2
引用
(Scopus)
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
Komoto, N., Yoshikawa, T., Ono, J., Nishimura, Y. & Nakai, H., 2019 1 1, ： : Journal of Chemical Theory and Computation.研究成果: Article
Excited states
Polyethylene
Aldehydes
Pigments
Ground state
2
引用
(Scopus)
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method
Maier, T. M., Ikabata, Y. & Nakai, H., 2019 9 10, ： : Journal of chemical theory and computation. 15, 9, p. 4745-4763 19 p.研究成果: Article
Screening
screening
integral transformations
Carrier concentration
self consistent fields
1
引用
(Scopus)
Extension and acceleration of relativistic density functional theory based on transformed density operator
Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 4 28, ： : Journal of Chemical Physics. 150, 16, 164104.研究成果: Article
公開
Density functional theory
Mathematical operators
density functional theory
operators
Hamiltonians