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Nonempirical construction of current-density functionals from conventional density-functional approximations.

Jianmin Tao1, John P Perdew

  • 1Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA. taoj@missouri.edu

Physical Review Letters
|December 31, 2005
PubMed
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This study introduces current-density corrections to density-functional approximations, improving accuracy for paramagnetic systems. These corrections significantly reduce errors in generalized gradient (GGA) and meta-GGA (MGGA) calculations for atoms.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Density-functional approximations (DFAs) are crucial for calculating exchange-correlation energy (Exc[n]) in many-electron systems.
  • Existing DFAs often neglect the effects of paramagnetic currents.
  • The Vignale-Rasolt (VR) correction extends Kohn-Sham theorems to include paramagnetic currents.

Purpose of the Study:

  • To develop a method for incorporating current-density corrections into meta-generalized gradient approximations (MGGA).
  • To demonstrate the application of these corrections to atomic systems.
  • To quantify the error reduction achieved by current-density corrections in DFAs.

Main Methods:

  • Extension of Kohn-Sham theorems to include paramagnetic current density (jp).

Related Experiment Videos

  • Development of a method to recover the non-current orbital kinetic energy density (tau) from its current-dependent counterpart.
  • Application of the Vignale-Rasolt correction to generalized gradient approximations (GGA) and meta-generalized gradient approximations (MGGA).

    • Main Results:

    • A method was established to determine the non-current orbital kinetic energy density (tau[n,0];r) from the current-dependent one (tau[n, jp];r) for MGGA.
    • Current-density corrections were shown to reduce errors in atomic calculations.
    • GGA errors decreased from 2 to 1 kcal/mol, and MGGA errors decreased from 5 to 2 kcal/mol.

    Conclusions:

    • Current-density corrections offer a significant improvement for DFAs in the presence of paramagnetic currents.
    • The developed method enables the application of current-density corrections to MGGA functionals.
    • This work provides a pathway for more accurate electronic structure calculations in systems with magnetic fields.