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Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter

Elisa Rebolini1, Julien Toulouse1

  • 1Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, 4 place Jussieu, F-75005 Paris, France.

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Summary
This summary is machine-generated.

This study introduces a new range-separated time-dependent density-functional theory (TDDFT) method. It slightly improves electronic excitation energy calculations by combining short-range and long-range approximations.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Theoretical Physics

Background:

  • Linear-response time-dependent density-functional theory (TDDFT) commonly uses the adiabatic approximation.
  • Accurate calculation of electronic excitation energies is crucial for understanding molecular systems.

Purpose of the Study:

  • To develop and test a novel range-separated TDDFT method.
  • To improve the accuracy of electronic excitation energy calculations beyond the adiabatic approximation.

Main Methods:

  • A range-separated TDDFT approach combining a density-functional approximation for short-range kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range kernel.
  • Derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel using many-body Green-function theory.

Main Results:

  • Preliminary tests on atoms (He, Be) and small molecules (H2, N2, CO2, H2CO, C2H4) were performed.
  • The proposed range-separated TDDFT method showed a slight overall improvement in calculated excitation energies.

Conclusions:

  • The developed range-separated TDDFT method offers a promising improvement over standard approaches.
  • The inclusion of a long-range second-order Bethe-Salpeter correlation kernel enhances accuracy in excitation energy predictions.