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Orbital Functionals

  • Stephan Kümmel
Chapter
Part of the Lecture Notes in Physics book series (LNP, volume 837)

Abstract

Orbital functionals have developed into powerful tools of modern TDDFT as they allow to tackle two of the theory’s most notorious problems: By explicitly using the orbitals, functionals that are free from electronic self-interaction and that incorporate particle number discontinuities in the ex-change–correlation potential can be constructed. This chapter presents an overview of why orbital functionals are needed and of the different ways in which they can be employed. The problem of electronic self-interaction and the advantages and drawbacks of the Kohn–Sham and generalized Kohn–Sham way of using orbital functionals are addressed. The problem of the time-dependent optimized effective potential is discussed in detail, and the chapter closes by looking at a few examples of orbital functionals which have been successfully used in practice.

Keywords

Functional Derivative Hybrid Functional Orbital Density Exact Exchange Step Structure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Copyright information

© Springer-Verlag Berlin Heidelberg  2012

Authors and Affiliations

  • Stephan Kümmel
    • 1
  1. 1.Theoretical Physics IV, Department of PhysicsUniversity of BayreuthBayreuth,Germany

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