Variations of the Hartree–Fock fractional-spin error for one electron
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree–Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin calculations is to construct an ensemble density that scales betwe...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
AIP Publishing
2021
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