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Highly Accurate and Robust Constraint-Based Orbital-Optimized Core Excitations.

Yannick Lemke1, Jörg Kussmann1, Christian Ochsenfeld1,2

  • 1Chair of Theoretical Chemistry, Department of Chemistry, Ludwig-Maximilians-Universität München, Butenandtstr. 5-13, Munich D-81377, Germany.

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We adapted the constraint-based orbital-optimized excited-state method (COOX) for core excitations. This method accurately predicts X-ray absorption spectra, outperforming existing approaches.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Core excitations, such as K- and L-edge, are crucial for understanding material properties and chemical processes.
  • Traditional methods like linear-response time-dependent DFT (LR-TDDFT) face challenges in accurately calculating core excitation energies.
  • The constraint-based orbital-optimized excited-state method (COOX) has shown promise for valence excitations.

Purpose of the Study:

  • To adapt and validate the COOX method for the accurate computation of core-level electronic excitations.
  • To extend the applicability of COOX to K-, L-, and M-edge excitations across various elements.
  • To compare the performance of the adapted COOX method against established techniques like the ΔSCF approach.

Main Methods:

  • Development of a spin-unrestricted variant of the COOX method to handle core excitations.
  • Incorporation of a triplet purification scheme and constrained unrestricted Hartree-Fock formalism.
  • Inclusion of scalar-relativistic corrections and semiempirical spin-orbit coupling treatment.

Main Results:

  • The adapted COOX method achieves sub-electronvolt accuracy for K- and L-edge excitations in second- and third-period atoms.
  • The method demonstrates computational feasibility and numerical stability for L- and M-edge excitations in heavier elements, including uranium.
  • COOX shows comparable or superior performance to the ΔSCF method, with improved convergence properties.

Conclusions:

  • The spin-unrestricted COOX method is a reliable and efficient tool for simulating core excitations.
  • COOX offers a promising alternative for accurate and cost-effective prediction of X-ray absorption spectra.
  • This advancement facilitates deeper insights into electronic structures and chemical dynamics probed by X-ray spectroscopy.