年単位の研究成果
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- 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
molecular orbitals
Physics & Astronomy
Electron correlations
Chemical Compounds
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
2
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
1
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
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
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