1714.mp4
gustavo-e-scuseria.mp3
Static Correlation via Constrained-Pairing Mean-Field Theory
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dc.date.issued
2010-07-07
dc.identifier.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
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dc.description.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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1714.mp4
gustavo-e-scuseria.mp3
dc.format.mimetype
audio/mpeg
video/H263
dc.language.iso
Anglès
dc.publisher
Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
dc.relation.ispartofseries
IX Girona Seminar
dc.rights
Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
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dc.title
Static Correlation via Constrained-Pairing Mean-Field Theory
dc.type
Conferència/Classe
dc.rights.accessrights
Accés obert