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An exchange potential functional is constructed from semi-local quanti-
 

Summary: An exchange potential functional is
constructed from semi-local quanti-
ties, and is shown to reproduce hy-
drogen chain polarizabilities with the
same accuracy as exact exchange
methods. We discuss the exchange
potential features that are essen-
tial for accurate polarizability calcu-
lations, i.e., derivative discontinuities
and the potential step structure. The
possibility of a future generalization
of the methods into a complete semi-
local exchange-correlation functional
is discussed.
· Numerical polarizabilites in bohr3 of DFT using the
Slater potential + our adjusted BJ term, compared
to other methods; local density approximation (LDA),
Hartree-Fock (HF) and Møller-Plesset (MP4):
H4 H6
DFT, Cr. BJ 30.1 54.8

  

Source: Armiento, Rickard - Department of Physics, Royal Institute of Technology (KTH)

 

Collections: Materials Science; Physics