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Related Experiment Videos

Undoing static correlation: long-range charge transfer in time-dependent density-functional theory.

Neepa T Maitra1

  • 1Department of Physics and Astronomy, City University of New York and Hunter College, 695 Park Avenue, New York, New York 10021, USA. nmaitra@hunter.cuny.edu

The Journal of Chemical Physics
|July 13, 2005
PubMed
Summary
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Time-dependent density-functional theory (TDDFT) often underestimates long-range charge transfer. This study reveals how exact TDDFT, using a frequency-dependent kernel, accurately captures these states by correcting ground-state static correlation.

Area of Science:

  • Quantum Chemistry
  • Computational Physics

Background:

  • Time-dependent density-functional theory (TDDFT) struggles to accurately describe long-range charge-transfer excited states.
  • Accurate modeling of charge transfer is crucial for understanding various chemical and physical phenomena.

Purpose of the Study:

  • To investigate how exact TDDFT captures charge transfer between open-shell species.
  • To elucidate the role of the ground-state potential step and the exchange-correlation kernel's frequency dependence.

Main Methods:

  • Analysis of exact TDDFT formalism for charge transfer.
  • Derivation of an expression for the frequency-dependent exchange-correlation kernel.

Main Results:

  • Identified the critical role of the ground-state potential step in TDDFT calculations.

Related Experiment Videos

  • Demonstrated the severe frequency dependence of the exchange-correlation kernel for charge transfer.
  • Derived an exact expression for the kernel in the limit of well-separated excitations.

    • Conclusions:

    • Exact TDDFT, with a frequency-dependent kernel, can accurately describe long-range charge-transfer states.
    • The derived kernel corrects for static correlation introduced by the ground-state potential step, leading to improved accuracy.