Detailed Information on Publication Record

HUBAČ, Ivan. Many-body Brillouin-Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. USA: JOHN WILEY & SONS INC, 111 RIVER ST, HOBOKEN, NJ 07030 USA, 2007, 10 pp. ISSN 0020-7608. Available from: https://dx.doi.org/10.1002/qua.21514.

Other formats: BibTeX LaTeX RIS

Basic information
Original name	Many-body Brillouin-Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem
Authors	HUBAČ, Ivan.
Edition	USA, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 10 pp. 2007.
Publisher	JOHN WILEY & SONS INC, 111 RIVER ST, HOBOKEN, NJ 07030 USA

Other information
Original language	English
Type of outcome	Proceedings paper
Field of Study	10301 Atomic, molecular and chemical physics
Confidentiality degree	is not subject to a state or trade secret
Organization unit	Faculty of Philosophy and Science in Opava
ISSN	0020-7608
Doi	http://dx.doi.org/10.1002/qua.21514
UT WoS	000250116900007
Keywords in English	electron correlation, multireference, perturbation theory, Brillouin-Wigner, second-order
Tags	sbornik, UF
Tags	International impact, Reviewed
Changed by	Changed by: Mgr. Pavlína Jalůvková, učo 25213. Changed: 27/1/2021 14:39.

Abstract
The multireference, state-specific, second-order, Brillouin-Wigner perturbation theory is presented as a robust approach to the electron correlation problem for systems demanding the use of a multireference function. A posteriori modifications are made which, in the case of a single reference function, recover the well known formula of second-order many-body perturbation theory (MBPT2), i.e. Moller-Plesset (MP2) theory, and in the multireference case can be shown to be equivalent to state-specific multireference Rayleigh-Schrodinger-like perturbation theory. It is shown that multireference many-body Brillouin-Wigner perturbation theory when restricted to second-order is a true many-body theory, that is, it is a theory, which has the property of extensivity. (c) 2007 Wiley Periodicals, Inc.

Abstract

The multireference, state-specific, second-order, Brillouin-Wigner perturbation theory is presented as a robust approach to the electron correlation problem for systems demanding the use of a multireference function. A posteriori modifications are made which, in the case of a single reference function, recover the well known formula of second-order many-body perturbation theory (MBPT2), i.e. Moller-Plesset (MP2) theory, and in the multireference case can be shown to be equivalent to state-specific multireference Rayleigh-Schrodinger-like perturbation theory. It is shown that multireference many-body Brillouin-Wigner perturbation theory when restricted to second-order is a true many-body theory, that is, it is a theory, which has the property of extensivity. (c) 2007 Wiley Periodicals, Inc.