Calculation of magnetic coupling constants with hybrid density functionals
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摘要: The currently available computational methods for the calculation of magnetic coupling constants with density functional theory have been reviewed. These include modern approximations to exchangecorrelation functional, such as hybrid, range-separated and double-hybrid functionals, well approaches treat severe spin symmetry problems encountered in calculations interactions. In addition commonly used unrestricted Kohn–Sham formalism, based on multireference wave functions ensemble densities are also discussed. Performance these models various studies has summarized. results indicate that self-interaction error plays an important role performance is responsible many their shortcomings. If related treated a theoretically correct manner, can offer very good description constants.
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