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Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is

Aleksei V Ivanov1,2, Tushar K Ghosh1,3, Elvar Ö Jónsson1,3

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Density functional theory calculations for manganese dimers yield incorrect magnetic coupling and bond properties. Self-interaction correction (SIC) resolves these issues, offering accurate results for larger systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Density functional theory (DFT) methods, including generalized gradient approximation (GGA), often produce inaccurate results for systems with strong electron correlation, such as manganese dimers.
  • Standard DFT functionals struggle to accurately predict magnetic coupling and bond characteristics for transition metal dimers.

Purpose of the Study:

  • To investigate the origin of inaccuracies in DFT calculations for manganese dimers.
  • To evaluate the effectiveness of self-interaction correction (SIC) in improving the accuracy of DFT for these systems.
  • To demonstrate the applicability of SIC for larger manganese-containing systems.

Main Methods:

  • Calculations using generalized gradient approximation (GGA), local density, and meta-GGA functionals.
  • Application of explicit self-interaction correction (SIC) to a GGA energy functional.
  • Comparison of results with experimental data and high-level multireference wave function calculations.

Main Results:

  • Standard GGA, local density, and meta-GGA functionals incorrectly predict ferromagnetic coupling and significantly overestimate bond strength for Mn dimers.
  • Explicit self-interaction correction (SIC) applied to GGA yields results in excellent agreement with experimental and high-level theoretical data.
  • The primary source of error is identified as the self-interaction of single electrons in semilocal functionals, not strong correlation.

Conclusions:

  • Self-interaction correction (SIC) is crucial for accurately describing the electronic structure and properties of manganese dimers.
  • SIC provides a computationally feasible approach to obtain accurate results for larger manganese-containing systems, including nanoclusters, biomolecules, and extended solids.
  • This method overcomes the limitations of traditional DFT functionals and high-level wave function methods for complex systems.