Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional

Abstract

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First principles methods using CASTEP

“…It has recently been shown that non-local functionals [19,20] such as the weighted density approximation can be used to accurately calculate the structure of the XC holes in real materials which allows for a fuller understanding of their electronic properties from a fundamental viewpoint. Such an example is shown in Fig.…”

Symmetric two-point weighted density approximation for exchange energies

“…There has been significant interest in the weighted density approximation [61,62], mostly in condensed matter physics [50][51][52][53]57,[63][64][65][66][67], but also for the study of surfaces [58,[68][69][70][71] and metal clusters [49,72].…”

Self-consistent density functional calculation of the image potential at a metal surface

“…First, the WDA XC potential has the correct −1/r asymptotic behaviour for finite systems [13]. Second, the WDA is designed to capture effects due to the inhomogeneity of the electron densities [40][41][42], where the LDA/GGA is not well defined. Finally, although they do not cancel exactly, the self-interaction errors are much smaller than in the case of LDA/GGA.…”