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Titolo:
Research activities of the theoretical chemistry group at the University of Tokyo
Autore:
Nakano, H; Nakajima, T; Tsuneda, T; Hirao, K;
Indirizzi:
Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan Univ Tokyo Tokyo Japan 1138656 ngn, Dept Appl Chem, Tokyo 1138656, Japan
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 573, anno: 2001,
pagine: 91 - 128
SICI:
0166-1280(20011026)573:<91:RAOTTC>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAUSSIAN-BASIS SETS; MOLECULAR ELECTRONIC WAVEFUNCTIONS; ENERGY DENSITY FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATION; DEGENERATE PERTURBATION-THEORY; DOUGLAS-KROLL TRANSFORMATION; CORRECT ASYMPTOTIC-BEHAVIOR; STATE CORRELATION ENERGIES; KINETIC-ENERGY; EXCHANGE-CORRELATION;
Keywords:
multireference based perturbation theory; density functional theory; relativistic theory; MRMP; MC-QDPT; RESC; higher order Douglas-Kroll approximation; OP correlation functional; parameter-free exchange functional;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
125
Recensione:
Indirizzi per estratti:
Indirizzo: Hirao, K Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan Univ Tokyo Tokyo Japan 1138656 Appl Chem, Tokyo 1138656, Japan
Citazione:
H. Nakano et al., "Research activities of the theoretical chemistry group at the University of Tokyo", J MOL ST-TH, 573, 2001, pp. 91-128

Abstract

One of the authors (Kimihiko Hirao) was invited to the University of Tokyoin 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 perturbationtheory; (ii) development of molecular theory including relativistic effects; and (iii) development of exchange and correlation functionals in densityfunctional 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. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 22/04/18 alle ore 20:24:12