Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory
Electron density is used to compute Shannon entropy. The deviation from the Hartree–Fock (HF) of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of an energy density functional developed w...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-05-01
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| Series: | Computation |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2079-3197/6/2/36 |