If you made any changes in Pure these will be visible here soon.

Research Output 1990 2019

Filter
Chapter
2017
2 Citations (Scopus)

A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States

Yoshikawa, T. & Nakai, H., 2017 Jun 21, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. wiley, p. 297-321 25 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Excited states
Quantum chemistry
Molecular orbitals
Electronic structure
Density functional theory
2015
1 Citation (Scopus)

Energy expression of the chemical bond between atoms in hydrides and oxides and its application to materials design

Morinaga, M., Yukawa, H. & Nakai, H., 2015 Jan 1, The DV-X Molecular-Orbital Calculation Method. Springer International Publishing, p. 183-213 31 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Chemical bonds
Atomization
Hydrides
Oxides
Metals
2011
24 Citations (Scopus)

Divide-and-conquer approaches to quantum chemistry: Theory and implementation

Kobayashi, M. & Nakai, H., 2011 Jan 1, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 97-127 31 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 13).

Research output: Chapter in Book/Report/Conference proceedingChapter

Quantum chemistry
Electron correlations
Correlation methods
quantum chemistry
self consistent fields