Local-Scaling Density Functional Theory: Prospects for Applications to the Electronic Structure of Atoms

Details Local-Scaling Density Functional Theory: Prospects for Applications to the Electronic Structure of Atoms Local-Scaling Density Functional Theory: Prospects for Applications to the Electronic Structure of Atoms

Mar 1992

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1992rmxaa..23...95l&link_type=abstract

Revista Mexicana de Astronomia y Astrofisica, 23, 95

Statistics

Applications

Scientific paper

RESUMEN. La versi6n de Hohenberg-Kohn de la teorfa del flincional de la densidad se revisa crfticamente. Discutimos algunas de sus deficiencias relacionadas con la representaci6n del multipleto at6mico, el calculo de estados excitados y la Nrepresentabilidad del funcional y de Ia densidad de una partfcula. Se presenta una versi6n alternativa de la teorfa del funcional de la densidad basada en transformaciones de escalamiento local, en donde las deficiencias mencionadas son resueltas. Algunas aplicaciones factibles de esta nueva teorfa al calculo de la estructura electr6nica de at6mos son discutidas. ABSTRACT. The Hohenberg-Kohn version of density functional theory is critically reviewed. Some of its shortcomings having to do with atomic multiplet representation, calculation of excited states and N-representability of the functional and of the one- particle density are discussed. An alternative version of density functional theory based on local-scaling transformations, where the above shortcomings are solved, is presented. Some prospective applications of this novel theory to the calculation of electronic structure of atoms is discussed. Key words: ATOMIC PROCESSES

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