Chapter

Many-Electron Densities and Reduced Density Matrices

Part of the series Mathematical and Computational Chemistry pp 183-208

The Pair Density in Approximate Density Functionals: The Hidden Agent

  • Neepa T. MaitraAffiliated withDepartments of Chemistry and Physics, Rutgers University
  • , Kieron BurkeAffiliated withDepartments of Chemistry and Physics, Rutgers University

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Abstract

In this chapter, we review the connection between density functional methods [1] and wave function methods [2]. Simple models of the pair density are shown to lead naturally to the local density approximation for exchange and correlation. The rigorous basis for this approach is exact density functional theory [1, 37]. We review recent advances from a pair density perspective.