First published: 18 January 2006
Abstract
A density functional based “exact exchange for correlated
electrons” (EECE) method of electronic structure determination, intended
as an improved initial point for the description of systems containing
correlated electrons, is proposed and its implementation is described.
This approach bears strong resemblance to certain methods already in
use: in implementation it is much like the LDA+U method with the
important distinction that it is parameter‐free; in concept has much in
common with previous ‘exact exchange’ and self‐interaction corrected
approaches. The EECE method is applied to several systems with varying
correlation strengths and characters (FeF2, NiO, hcp Gd,
FeAl) and the results are compared with those obtained by LDA +U and
Hartree–Fock methods as well as results within the local spin density
and generalized gradient approximations to density functional theory. (©
2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
https://sci-hub.tw/https://doi.org/10.1002/pssb.200541371
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