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This study unifies many-body and one-body self-interaction theories for polarons in density functional theory. It introduces an efficient method for charge localization, showing self-interaction-free polarons have robust formation energies.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Self-interaction error is a major challenge in density functional theory (DFT) calculations.
  • Polarons, quasiparticles formed by electron-phonon interactions, are crucial in condensed matter physics and materials science.
  • Existing DFT methods struggle to accurately describe many-body self-interaction effects in polarons.

Purpose of the Study:

  • To develop a unified theoretical framework for many-body and one-body self-interaction in polarons.
  • To introduce an efficient semilocal scheme for charge localization in polaron studies.
  • To establish a quantitative link between different forms of self-interaction and electron screening.

Main Methods:

  • Formulation of a unified theoretical framework for self-interaction.
  • Development of an efficient semilocal scheme using a weak localized potential.
  • Application of the methodology to both electron and hole polarons.

Main Results:

  • A quantitative connection between many-body and one-body self-interaction is established via electron screening.
  • The proposed semilocal scheme effectively handles charge localization for polarons.
  • Polarons treated without many-body self-interaction exhibit formation energies independent of the chosen functional.

Conclusions:

  • The concept of many-body self-interaction offers a superior description of polarons.
  • The developed semilocal scheme provides an efficient and accurate approach for polaron calculations.
  • Robust polaron formation energies are achievable by mitigating many-body self-interaction.