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Localized Orbital Scaling Correction to Linear-Response Time-Dependent Density Functional Approximations.

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The localized orbital scaling correction (LOSC) method improves excitation energy calculations in time-dependent density functional theory (TDDFT). This approach reduces errors for Rydberg and charge-transfer excitations, showing promise for large systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Density functional approximations (DFAs) suffer from delocalization errors, impacting the accuracy of calculated excitation energies.
  • Time-dependent density functional theory (TDDFT) is a common method for computing excitation energies, but is sensitive to these errors.
  • The localized orbital scaling correction (LOSC) method was previously developed to address delocalization errors in ground-state properties.

Purpose of the Study:

  • To extend the localized orbital scaling correction (LOSC) method to the linear-response regime of time-dependent density functional theory (TDDFT).
  • To calculate excitation energies more accurately by mitigating delocalization errors.
  • To assess the performance of LOSC for various types of electronic excitations and system sizes.

Main Methods:

  • Extension of the localized orbital scaling correction (LOSC) method to the linear-response TDDFT framework.
  • Derivation of corrections to the exchange-correlation kernel within the frozen-orbital approximation.
  • Numerical testing on diverse datasets, including Rydberg and charge-transfer excitations, and trans-polyacetylene oligomers.

Main Results:

  • LOSC-DFAs maintain the accuracy of parent DFAs for valence excitations.
  • Systematic improvement in excitation energies for Rydberg and charge-transfer excitations due to reduced delocalization error.
  • Correct asymptotic behavior for charge-transfer excitations with increasing donor-acceptor separation (R) and accurate infinite separation limit.
  • Performance of LOSC remains robust for larger systems, as demonstrated with trans-polyacetylene oligomers.

Conclusions:

  • The localized orbital scaling correction (LOSC) method effectively improves TDDFT excitation energy calculations by reducing delocalization errors.
  • LOSC shows particular promise for accurately describing Rydberg and charge-transfer excitations, including their long-range behavior.
  • The method's scalability suggests potential for accurate calculations in large molecular systems and condensed phases.