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Research Output 1990 2019

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Conference contribution
2015

Efficient two-component relativistic method for large systems

Nakai, H., 2015 Dec 31, International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. American Institute of Physics Inc., Vol. 1702. 090030

Research output: Chapter in Book/Report/Conference proceedingConference contribution

electrons
contraction
angular momentum
scaling
expansion
2013
1 Citation (Scopus)

DFT analysis on cathodic reaction of Au thiosulfate complex at Au (111) surface - Cathodic reaction modeling

Kunimoto, M., Nakai, H. & Homma, T., 2013, ECS Transactions. 32 ed. Electrochemical Society Inc., Vol. 58. p. 73-79 7 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Discrete Fourier transforms
Dipole moment
Cyanides
Density functional theory
Monte Carlo methods
2011

Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory

Imamura, Y., Kobayashi, R. & Nakai, H., 2011, Procedia Computer Science. Vol. 4. p. 1151-1156 6 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Density functional theory
Molecules
Ionization potential
Derivatives
Atoms
2 Citations (Scopus)

Linear-scaling electronic structure calculation program based on divide-and-conquer method

Nakai, H. & Kobayashi, M., 2011, Procedia Computer Science. Vol. 4. p. 1145-1150 6 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Quantum chemistry
Gradient methods
Electronic structure
Density functional theory
Molecules
2007
3 Citations (Scopus)

New expression of the chemical bond in perovskite-type oxides

Shinzato, Y., Saito, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007, Materials Science Forum. PART 3 ed. Vol. 561-565. p. 1823-1826 4 p. (Materials Science Forum; vol. 561-565, no. PART 3).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Chemical bonds
Atomization
Perovskite
Oxides
Atoms
2006

Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation

Tamaoki, M., Sakura, D., Yamauchi, Y. & Nakai, H., 2006, AIP Conference Proceedings. Vol. 855. p. 315-321 7 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

molecular dynamics
vibrational states
collisions
nonequilibrium conditions
spectrograms