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The frozen core approximation significantly speeds up electronic structure calculations for heavy elements by fixing core electrons. This method maintains accuracy in electron density, energy, and forces, validated across 103 materials.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Condensed Matter Physics

Background:

  • Electronic structure calculations are computationally intensive, especially for systems with heavy elements.
  • The frozen core approximation is a common technique to reduce computational cost by simplifying electron state treatment.
  • Accuracy and efficiency of this approximation depend on the number of frozen orbitals and numerical stability.

Purpose of the Study:

  • To implement and rigorously benchmark the frozen core approximation in electronic structure theory.
  • To introduce explicit corrections for frozen core and unfrozen valence orbitals to ensure numerical precision.
  • To assess the accuracy and efficiency gains for simulations involving heavy elements.

Main Methods:

  • Implementation of the frozen core approximation with explicit corrections for orbital orthonormality.
  • Benchmarking across 103 diverse materials and a large-scale simulation of CsPbBr3 (2560 atoms).
  • Evaluation of accuracy by comparing electron density, total energy, and atomic forces against all-electron calculations.

Main Results:

  • Achieved a speedup of over twofold in the diagonalization step for all-electron density-functional theory (DFT) simulations.
  • Demonstrated no degradation in accuracy for electron density, total energy, and atomic forces.
  • Validated the precision of the frozen core approximation (sub-meV per atom for core orbitals below -200 eV) across elements Li to Po.

Conclusions:

  • The frozen core approximation offers a significant, accurate, and efficient approach for electronic structure calculations involving heavy elements.
  • The implemented corrections ensure high numerical precision, making the method reliable for diverse materials.
  • The study provides a comprehensive benchmark and integrates the algorithms into the open-source Electronic Structure Infrastructure software.