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Related Experiment Video

Updated: Sep 24, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Linear Response of Current-Dependent Density Functional Approximations in Magnetic Fields.

Ansgar Pausch1, Christof Holzer2

  • 1Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.

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|May 10, 2022
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Summary

This study presents a rigorous method for applying current-dependent density functional approximations in linear-response theory. This enables accurate calculations of excited states for systems with ground-state currents, crucial for understanding molecular properties.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Density Functional Theory

Background:

  • Current density functional theory (CDFT) is essential for describing systems with ground-state currents.
  • Existing methods face challenges with gauge invariance, especially in external magnetic fields.
  • Accurate treatment of kinetic energy density is vital for current-dependent functionals.

Purpose of the Study:

  • To rigorously apply density functional approximations dependent on current and kinetic energy density within linear-response methods.
  • To derive the necessary exchange-correlation kernel for these approximations.
  • To ensure gauge invariance for excited states in systems with external magnetic fields.

Main Methods:

  • Development of theoretical framework for adiabatic time-dependent current density functional theory (TDCDFT).
  • Derivation of the exchange-correlation kernel for current-dependent functionals.
  • Explicit calculation of matrix elements for the derived kernel.
  • Application of linear-response TDCDFT to molecular systems in strong magnetic fields.

Main Results:

  • A rigorous framework for applying current and kinetic energy density-dependent DFT approximations is established.
  • The necessary exchange-correlation kernel is derived, enabling gauge-invariant calculations.
  • Excited states of small molecules in strong magnetic fields were successfully computed.
  • The implications for systems with strong spin-orbit coupling were discussed.

Conclusions:

  • The derived current density-dependent exchange-correlation kernel is essential for gauge invariance in excited-state calculations.
  • This approach provides a robust method for studying molecules in strong magnetic fields.
  • The findings are significant for understanding electronic properties in systems with coupled spin and orbital dynamics.