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Source-Free Exchange-Correlation Magnetic Fields in Density Functional Theory.

S Sharma1, E K U Gross1, A Sanna1

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|February 9, 2018
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Summary
This summary is machine-generated.

This study introduces a source-free approach to spin-dependent exchange-correlation energy functionals by reformulating them using the curl of magnetization density. This method significantly improves magnetic moment predictions across various materials, especially pnictides.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Spin-dependent exchange-correlation energy functionals are crucial in density functional theory (DFT).
  • Current functionals depend on charge and magnetization densities (Exc[ρ, m]).
  • An alternative formulation using the curl of magnetization density (Exc[ρ,∇ × m]) can yield a source-free exchange-correlation magnetic field (Bxc).

Purpose of the Study:

  • To investigate the impact of a source-free formulation of exchange-correlation functionals.
  • To remove the source term from local and generalized gradient approximations.
  • To evaluate the improvement in predicting magnetic properties.

Main Methods:

  • Reformulating spin-dependent exchange-correlation energy functionals using the curl of magnetization density.
  • Applying this source-free approach to local and generalized gradient approximations.
  • Comparing calculated Kohn-Sham magnetic moments with experimental data.

Main Results:

  • The source-free method successfully removes the source term from Bxc.
  • Total Kohn-Sham magnetic moments are improved for a broad range of materials.
  • Predictions for pnictides show significantly better agreement with experimental values.

Conclusions:

  • The source-free formulation offers a simple yet effective way to enhance magnetic property predictions in DFT.
  • This method is readily implementable in existing DFT codes.
  • It provides a valuable tool for accurate materials modeling, particularly for magnetic materials.