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Molecular Electron Densities and Density Functional Theory

Russell, J. Boyd (1997) Molecular Electron Densities and Density Functional Theory. Formula. Cuadernos de Ciencias Físico-Químicas y Matemáticas (4). pp. 5-28. ISSN 1137-4411

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Official URL: http://www.euskomedia.org/analitica/188


Recent progresses in the calculation of electronic properties by means of densityfunctional methods will be reviewed. Particular attention will be paid to the comparison of the electron densities of small molecules calculated by use of various exchange and correlation functionals with the results of quadratic configuration interaction method. The prospects for the development and parametrization of new functionals for use in density functional methods from high-level ab initio electron densities will be summarized.

Item Type:Article
Uncontrolled Keywords:Electroquímica; Densidad electrónica; Química física
Subjects:Physics > Physical chemistry
ID Code:6549
Last Modified:11 May 2011 16:39

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