Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
The Pauli kinetic energy enhancement factor α = ( τ − τ ^W )/ τ ^unif is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange–correlation (XC) energy functionals, including the very successful strongly constrained and appropriately norm...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2021-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/abfd4d |