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: po ) Nazep ( 2.37 ) For a metal, on the other hand, the penetration depth of the induced charge is determined by the Thomas - Fermi screening length. The Thomas-Fermi screening length k TF is specified by means of the HFSCREEN tag.įor typical semiconductors, a Thomas-Fermi screening length of about 1.8 Å -1 yields reasonable band gaps. 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 metal are described through the behavior of a ‘virtual’ Thomas-Fermi uid of charged particles, whose Debye length sets the TF screening length in the metal.
Description: LTHOMAS selects a decomposition of the exchange functional based on Thomas-Fermi screening.
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