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Static Correlation via Constrained-Pairing Mean-Field Theory

I will present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average but both spin and spatial symmetries are preserved. Optimized natural orbitals and occupations are determined by diagonalization of a mean-field Hamiltonian. This constrained-pairing mean-field theory (CPMFT) yields a two-particle density matrix ansatz that seems to exclusively describe static correlation. I will demonstrate CPMFT accuracy with applications to the metal-insulator transition of large hydrogen clusters and molecular dissociation curves. I will also discuss the inclusion of dynamical correlation effects via traditional density functionals

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Scuseria, Gustavo E.
Date: 2010 July 7
Abstract: I will present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average but both spin and spatial symmetries are preserved. Optimized natural orbitals and occupations are determined by diagonalization of a mean-field Hamiltonian. This constrained-pairing mean-field theory (CPMFT) yields a two-particle density matrix ansatz that seems to exclusively describe static correlation. I will demonstrate CPMFT accuracy with applications to the metal-insulator transition of large hydrogen clusters and molecular dissociation curves. I will also discuss the inclusion of dynamical correlation effects via traditional density functionals
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Citation: Scuseria, G.E. (2010). Static Correlation via Constrained-Pairing Mean-Field Theory. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 6 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1714
Document access: http://hdl.handle.net/10256.1/1714
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Static Correlation via Constrained-Pairing Mean-Field Theory
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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