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Nicola Colonna1, Ngoc Linh Nguyen1, Andrea Ferretti2

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This study introduces a general method for incorporating screening effects into electronic-structure calculations, improving accuracy for ionization potentials in transition-metal complexes. The approach offers a simpler, accurate alternative to complex many-body methods.

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Area of Science:

  • Computational chemistry
  • Electronic structure theory

Background:

  • Accurate electronic-structure calculations require functionals that account for screening effects, particularly for fractional electron addition/removal.
  • Hubbard and Koopmans' functionals are crucial for describing system responses to electron perturbations.

Purpose of the Study:

  • To present a general method for incorporating screening effects using linear-response theory.
  • To apply this method to orbital-by-orbital screening of Koopmans' functionals.
  • To demonstrate its utility in complex systems with diverse orbital characters.

Main Methods:

  • Developed a general method to incorporate screening based on linear-response theory.
  • Applied the method to orbital-by-orbital screening of Koopmans' functionals.
  • Validated results against experimental data and many-body perturbation theory for 46 transition-metal complexes.

Main Results:

  • Achieved a mean absolute error of 0.2 eV for ionization potentials in transition-metal complexes.
  • Demonstrated good performance, comparable to advanced many-body perturbation theory methods.
  • Highlighted the dependence of screening on orbital localization in complex systems.

Conclusions:

  • Koopmans-compliant functionals serve as accurate quasiparticle approximations.
  • The developed method offers a simpler, yet effective, alternative to diagrammatic expansions.
  • This approach bypasses complex many-body techniques, relying on fundamental density physics.