LMODELHF: Difference between revisions
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{{TAGDEF|LMODELHF|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|LMODELHF|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Description: {{TAG|LMODELHF}} selects a decomposition of the exchange functional based on a range separated screening, | Description: {{TAG|LMODELHF}} selects a decomposition of the exchange correlation functional based on a range separated screening, | ||
with full exchange in the short range, and {{TAG|AEXX}} in the long range. | with full exchange in the short range, and {{TAG|AEXX}} in the long range. | ||
---- | ---- | ||
{{TAG|LMODELHF}}=.TRUE. selects the range separated hybrid functional suggested in Ref.<ref name="chen2018nonempirical"/> | |||
The | and Ref. <ref name="cui2018doubly"/> under the name dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH), respectively. These two functionals are completely identical, but for the way the amount | ||
of exact exchange is determined in the long range limit. | |||
The corresponding functional has been implemented in VASP since VASP.5.2 released in 2009 (so way before | |||
the two publications), although the gradient contribution had been erroneously implemented and is only fixed in VASP.6. | |||
The corresponding bug fix has been made available by the authors of Ref. <ref name="cui2018doubly"/>. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
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[[specific_hybrid_functionals|settings for specific hybrid functionals]] | [[specific_hybrid_functionals|settings for specific hybrid functionals]] | ||
[[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]] | [[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]] | ||
== References == | |||
<references> | |||
<ref name="chen2018nonempirical">[https://doi.org/10.1103/PhysRevMaterials.2.073803 W. Chen, G. Miceli, G.M. Rignanese, A. Pasquarello Physical Review Materials 2, 073803 (2018). ]</ref> | |||
<ref name="cui2018doubly">[https://doi.org/10.1021/acs.jpclett.8b00919 Z.H. Cui, Y.C. Wang, M.Y. Zhang, X. Xu, H. Jiang, J. Phys. Chem. Lett., 9, 2338-2345 (2018). ]</ref> | |||
</references> | |||
---- | |||
Revision as of 08:48, 8 May 2020
LMODELHF = .TRUE. | .FALSE.
Default: LMODELHF = .FALSE.
Description: LMODELHF selects a decomposition of the exchange correlation functional based on a range separated screening, with full exchange in the short range, and AEXX in the long range.
LMODELHF=.TRUE. selects the range separated hybrid functional suggested in Ref.[1] and Ref. [2] under the name dielectric-dependent hybrid functionals (DDH) and doubly screened hybrid (DSH), respectively. These two functionals are completely identical, but for the way the amount of exact exchange is determined in the long range limit.
The corresponding functional has been implemented in VASP since VASP.5.2 released in 2009 (so way before the two publications), although the gradient contribution had been erroneously implemented and is only fixed in VASP.6. The corresponding bug fix has been made available by the authors of Ref. [2].
Related Tags and Sections
LHFCALC, HFSCREEN, AEXX, hybrid functionals, Thomas-Fermi screening, settings for specific hybrid functionals