Published in

Elsevier, Journal of Molecular Structure: THEOCHEM, 1-3(573), p. 91-128

DOI: 10.1016/s0166-1280(01)00546-2

Links

Tools

Export citation

Search in Google Scholar

Research activities of the theoretical chemistry group at the University of Tokyo

Journal article published in 2001 by Haruyuki Nakano ORCID, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

One of the authors (Kimihiko Hirao) was invited to the University of Tokyo in 1993 as the first professor of theoretical chemistry. Since then, our quantum chemistry research group has grown larger and larger and has now become one of the centers of theoretical chemistry in Japan. We are aiming at developing accurate molecular theory on systems containing hundreds of atoms. We continue our research in the following three directions: (i) development of new ab initio theory, particularly multireference-based perturbation theory; (ii) development of molecular theory including relativistic effects; and (iii) development of exchange and correlation functionals in density functional theory. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries of new theory and new algorithms and we would like to share this enthusiasm with readers. The present review is a summary of our research activities achieved in the last 5 years.