Efficient self-consistency for magnetic tight binding

Abstract
Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris–Foulkes functio...

Title of program: PLATO
Catalogue Id: AEFC_v2_0

Nature of problem
Achieving charge and spin self-consistency in magnetic tight binding can be very difficult. Our existing schemes failed altogether, or were very slow.

Versions of this program held in the CPC repository in Mendeley Data
AEFC_v1_0; Plato; 10.1016/j.cpc.2009.08.006
AEFC_v2_0; PLATO; 10.1016/j.cpc.2011.01.030

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)