LTHOMAS: Difference between revisions

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[[Hartree-Fock_and_HF/DFT_hybrid_functionals#Thomas_Fermi|Thomas-Fermi screening]],
[[Hartree-Fock_and_HF/DFT_hybrid_functionals#Thomas_Fermi|Thomas-Fermi screening]],
[[specific_hybrid_functionals|settings for specific hybrid functionals]]
[[specific_hybrid_functionals|settings for specific hybrid functionals]]
{{sc|LTHOMAS|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:Hybrids]]
[[Category:INCAR]][[Category:Hybrids]]

Revision as of 10:33, 20 March 2017

LTHOMAS = .TRUE. | .FALSE.
Default: LTHOMAS = .FALSE. 

Description: LTHOMAS selects a decomposition of the exchange functional based on Thomas-Fermi screening.


If LTHOMAS=.TRUE. the decomposition of the exchange operator (in a range separated hybrid functional) into a short range and a long range part will be based on Thomas-Fermi screening. The Thomas-Fermi screening length kTF is specified by means of the HFSCREEN tag.

For typical semiconductors, a Thomas-Fermi screening length of about 1.8 Å-1 yields reasonable band gaps. In principle, however, the Thomas-Fermi screening length depends on the valence electron density; VASP determines this parameter from the number of valence electrons (read from the POTCAR file) and the volume and writes the corresponding value to the OUTCAR file:

 Thomas-Fermi vector in A             =   2.00000

Since, VASP counts the semi-core states and d-states as valence electrons, although these states do not contribute to the screening, the values reported by VASP are often incorrect.

Related Tags and Sections

LHFCALC, HFSCREEN, hybrid functionals, Thomas-Fermi screening, settings for specific hybrid functionals

Examples that use this tag


Contents