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Koopmans Spectral Functionals in Periodic Boundary Conditions.

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Koopmans spectral functionals now efficiently calculate electronic properties for periodic materials using a new periodic boundary code. This development simplifies band structure calculations for insulators and semiconductors.

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Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Materials science

Background:

  • Koopmans spectral functionals offer a unified approach to ground-state and excited-state properties.
  • Standard density functionals require augmentation for accurate charged excitation descriptions.
  • Localized orbitals, akin to Wannier functions, are key to these functionals.

Purpose of the Study:

  • To develop an efficient periodic boundary code for Koopmans spectral functionals.
  • To enable straightforward band structure calculations for periodic systems.
  • To implement screened Koopmans corrections using density functional perturbation theory.

Main Methods:

  • Developed a formalism for periodic boundary conditions with Brillouin zone sampling.
  • Integrated screened Koopmans corrections via density functional perturbation theory.
  • Implemented the method in the open-source Quantum ESPRESSO package.

Main Results:

  • Achieved efficient calculation of electronic properties for periodic systems.
  • Demonstrated straightforward band structure calculations.
  • Showcased improved scaling with system size compared to supercell methods.

Conclusions:

  • The new implementation provides an efficient and accurate method for electronic structure calculations.
  • This work facilitates the study of charged excitations in extended materials.
  • The approach is applicable to prototypical insulating and semiconducting systems.