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Magnetic dipoles in magnetic materials are aligned when placed under an external magnetic field. For paramagnets and ferromagnets, dipole alignment occurs in the direction of the magnetic field. However, the dipoles align opposite to the field in the case of diamagnets. This state of magnetic polarization due to the external field is called magnetization. Magnetization is defined as the dipole moment per unit volume. It plays a similar role to polarization in electrostatics.
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Benchmarking Magnetizabilities with Recent Density Functionals.

Susi Lehtola1,2, Maria Dimitrova1, Heike Fliegl3

  • 1Department of Chemistry, University of Helsinki, P.O. Box 55, A.I. Virtanens plats 1, FI-00014 University of Helsinki, Finland.

Journal of Chemical Theory and Computation
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PubMed
Summary
This summary is machine-generated.

We evaluated 51 density functional approximations for magnetic property accuracy in small molecules. BHandHLYP and several other functionals accurately predict magnetizabilities, while Minnesota functionals are not recommended.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Accurate prediction of magnetic properties is crucial for understanding molecular behavior.
  • Density functional approximations (DFAs) are widely used but their accuracy for magnetic properties varies.
  • Established benchmarks are needed to guide the selection of appropriate DFAs for magnetic property calculations.

Purpose of the Study:

  • To assess the accuracy of 51 density functional approximations for calculating molecular magnetizabilities.
  • To identify the most reliable functionals for predicting magnetic properties.
  • To introduce a new method for calculating and visualizing magnetizability density.

Main Methods:

  • Systematic evaluation of 51 density functional approximations (DFAs).
  • Comparison of calculated magnetizabilities against high-level coupled-cluster theory [CCSD(T)] reference values.
  • Implementation and application of numerical integration of magnetizability density using the GIMIC method.

Main Results:

  • BHandHLYP functional demonstrated the highest accuracy for magnetizabilities.
  • Several Berkeley and Florida functionals, along with older functionals like CAM-B3LYP and PBE0, also performed well.
  • Minnesota functionals showed unsatisfactory performance and are not recommended for magnetic property calculations.

Conclusions:

  • The BHandHLYP functional is recommended for accurate magnetizability calculations.
  • The GIMIC method with numerical integration of magnetizability density offers a versatile approach for calculating and visualizing magnetic properties.
  • Careful selection of DFAs is essential for reliable magnetic property predictions.