Efficient self-consistency for magnetic tight binding

Published: 1 June 2011| Version 1 | DOI: 10.17632/9s4bg6ysf7.1
Preetma Soin, A.P. Horsfield, D. Nguyen-Manh


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)



Surface Science, Condensed Matter Physics, Computational Physics