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Green's Function Formulation of Quantum Defect Embedding Theory.

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We developed a new Green's function method for quantum defect embedding theory (QDET) to study defects in solids. This robust approach accurately investigates strongly correlated states in materials like diamond.

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Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Materials science

Background:

  • Quantum defect embedding theory (QDET) is crucial for understanding point defects in solids.
  • Accurate treatment of electron correlation and double counting is essential for reliable defect property calculations.

Purpose of the Study:

  • To develop a rigorous Green's function formulation of QDET.
  • To introduce a robust double counting scheme within the G0W0 approximation.
  • To investigate strongly correlated states of defects in solids, using diamond as a test case.

Main Methods:

  • Green's function formulation of QDET.
  • Rigorous derivation of a double counting scheme within the G0W0 approximation.
  • Application to model defects in diamond, assessing convergence with active space parameters.

Main Results:

  • A robust Green's function formulation of QDET with a rigorously derived double counting scheme was established.
  • The methodology was successfully applied to defects in diamond, demonstrating its robustness.
  • A strategy for achieving converged results by varying active space size and composition was discussed.

Conclusions:

  • QDET, augmented with the new Green's function formulation and double counting scheme, is a promising approach for studying strongly correlated defect states.
  • The developed method provides a reliable tool for theoretical investigations of defects in various solid materials.
  • The findings pave the way for more accurate predictions of material properties influenced by defects.