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Orbital- and state-dependent functionals in density-functional theory.

Andreas Görling1

  • 1Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany. goerling@chemie.uni-erlangen.de

The Journal of Chemical Physics
|August 27, 2005
PubMed
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This study explores advanced density-functional methods, proposing orbital- and state-dependent functionals to address limitations in current Kohn-Sham and time-dependent density-functional theories for improved accuracy.

Area of Science:

  • Computational Quantum Chemistry
  • Materials Science
  • Theoretical Physics

Background:

  • Current density-functional methods exhibit limitations in accurately describing electronic structures.
  • Existing approximations for exchange-correlation energies, potentials, and kernels in Kohn-Sham (KS) and time-dependent KS (TDKS) methods are insufficient for certain applications.

Purpose of the Study:

  • To investigate orbital- and state-dependent functionals as a means to overcome shortcomings in present density-functional methods.
  • To present an alternative perspective on the Kohn-Sham formalism.
  • To explore advanced theoretical frameworks for improved self-consistent treatment of excited states and open-shell systems.

Main Methods:

  • Consideration of orbital- and state-dependent functionals for exchange-correlation energies, potentials, and kernels within KS and TDKS formalisms.

Related Experiment Videos

  • Discussion of constructing local multiplicative exchange-correlation potentials based on these advanced functionals.
  • Elucidation of a symmetrized Kohn-Sham formalism for open-shell systems using state-dependent functionals.
  • Examination of the generalized adiabatic connection KS approach for self-consistent excited-state calculations.

    • Main Results:

    • Proposed orbital- and state-dependent functionals offer a potential remedy for existing density-functional method limitations.
    • A novel view on the Kohn-Sham formalism is presented, highlighting the construction of multiplicative potentials.
    • The generalized adiabatic connection approach enables density-functional treatment of excited states without strict reliance on the Hohenberg-Kohn theorem.

    Conclusions:

    • Orbital- and state-dependent functionals represent a promising direction for enhancing the accuracy and applicability of density-functional theory.
    • The explored formalisms provide a more robust framework for describing complex electronic systems, including excited states and open-shell configurations.
    • These advancements pave the way for more reliable computational predictions in quantum chemistry and materials science.