What ab-initio Quantum Chemistry (AIQC) and Density Functional Theory (DFT) can learn from each other

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dc.contributor.author Kutzelnigg, Werner
dc.date.issued 2010-07-08
dc.identifier.citation Kutzelnigg, W. (2010). What ab-initio Quantum Chemistry (AIQC) and Density Functional Theory (DFT) can learn from each other. A 'IX Girona Seminar'. Girona: Universitat. [Consulta 7 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1730
dc.identifier.uri http://hdl.handle.net/10256.1/1730
dc.description.abstract Starting from the common origin of AIQC and DFT, differences between AIQC and DFT are analyzed. The respective advantages and drawbacks of the two classes of methods are pointed out. A chain of approximations is presented that starts from genuine DFT, where the entire internal energy is treated as an unknown functional of the density, via Kohn-Sham type theories, orbital functional theories, and density matrix functional theory to a rigorous n-electron theory. On this way the dependence on an unknown functional is gradually reduced, while the information content of the parametrization of the state is increased. Particular attention is payed to formulations of the n-electron problem in terms of the 2-particle density matrix or rather the one-particle density matrix and the two-particle cumulant
dc.format.mimetype video/H263
dc.format.mimetype audio/mpeg
dc.language.iso eng
dc.publisher Universitat de Girona. Departament de Química
dc.publisher 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)
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
dc.subject Química quàntica -- Congressos
dc.subject Quantum chemistry -- Congresses
dc.title What ab-initio Quantum Chemistry (AIQC) and Density Functional Theory (DFT) can learn from each other
dc.type info:eu-repo/semantics/lecture


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