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Electron Interactions and Currents in CFT, a Current Functional Theory Applied to Molecules

  1. Jens M. Bang1,
  2. Henrik G. Bohr2,
  3. Joao da Providencia3

Published Online: 15 AUG 2009

DOI: 10.1002/3527600434.eap661

Encyclopedia of Applied Physics

Encyclopedia of Applied Physics

How to Cite

Bang, J. M., Bohr, H. G. and da Providencia, J. 2009. Electron Interactions and Currents in CFT, a Current Functional Theory Applied to Molecules. Encyclopedia of Applied Physics. .

Author Information

  1. 1

    Niels Bohr Institute, Copenhagen, Denmark

  2. 2

    QuP center, Department of Physics, Lyngby, Denmark

  3. 3

    University of Coimbra, Joao da Providencia, Department of Physics, Portugal

Publication History

  1. Published Online: 15 AUG 2009

Abstract

Most of the quantum mechanical calculations of electronic structures of molecules are carried out in a stationary frame where the wave functions of the electrons in the molecule are optimized into a ground state configuration. If one, however, wishes to obtain a more dynamic description of molecules on the electronic level and if one wishes to find the spectrum of excited electron states, one will have to employ a time-dependent quantum mechanical methodology. In the following sections, we introduce a time-dependent quantum formalism that can give a dynamic treatment of the electronic systems and that can also take care of the calculation of excited states. Besides that, we shall propose rigorous expressions of exchange correlation potentials in order to get more reliable suggestions for the molecular orbitals.

Keywords:

  • electron interaction;
  • CFT;
  • DFT;
  • Kohn–Sham;
  • exchange correlation