D 2007

Many-body Brillouin-Wigner second-order perturbation theory: A robust and efficient approach to the multireference correlation problem

HUBAČ, Ivan

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

Language

English

Type of outcome

Stať ve sborníku

Field of Study

10301 Atomic, molecular and chemical physics

Confidentiality degree

není předmětem státního či obchodního tajemství

Organization unit

Faculty of Philosophy and Science in Opava

ISSN

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
Změněno: 27/1/2021 14:39, Mgr. Pavlína Jalůvková

Abstract

V originále

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.
Displayed: 22/11/2024 13:16