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Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals.

James W Furness1, Joachim Verbeke1, Erik I Tellgren2

  • 1School of Chemistry, University of Nottingham , University Park, Nottingham, NG7 2RD, United Kingdom.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary
This summary is machine-generated.

We developed current-dependent meta-generalized gradient approximation (mGGA) density functionals for Kohn-Sham current density functional theory (KS-CDFT). These functionals accurately describe magnetic properties, especially in strong fields, improving upon generalized gradient approximations (GGA).

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate modeling of electronic structure under magnetic fields is crucial for understanding molecular properties.
  • Current density functional theory (CDFT) offers a framework for such calculations, but approximations need refinement.

Purpose of the Study:

  • To implement and assess current-dependent meta-generalized gradient approximation (mGGA) functionals within Kohn-Sham CDFT (KS-CDFT).
  • To evaluate the performance of these new functionals in describing magnetic properties across a range of magnetic field strengths.

Main Methods:

  • Self-consistent implementation of hybrid mGGA density functionals using London atomic orbitals.
  • Utilized a generalized kinetic energy density for mGGA implementation in KS-CDFT.
  • Investigated TPSS and B98 based CDFT functionals, comparing results with coupled-cluster singles, doubles, and perturbative triples (CCSD(T)) data.

Main Results:

  • Modest but systematic improvements in magnetizabilities and nuclear magnetic resonance shielding constants over generalized gradient approximations (GGA) in weak fields.
  • Significantly improved description of the perpendicular paramagnetic bonding mechanism in strong fields, comparable to CCSD(T) accuracy.
  • Numerically stable implementation, unlike vorticity-based functionals.

Conclusions:

  • The extension of mGGAs to CDFT using generalized kinetic energy density provides a robust and accurate method for studying systems in strong magnetic fields.
  • These functionals offer a promising starting point for developing more advanced CDFT approximations.
  • The approach accurately captures complex magnetic phenomena, validating its utility in computational chemistry.