ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Efficient charge and spin mixing in magnetic tight binding

Date: 21.11.2011
Time: 4:30 p.m.
Place: UHW 11/1102

Andrew Horsfield, Imperial College London, London, United Kingdom

Achieving both spin and charge self-consistency in magnetic tight binding using conventional techniques (such as linear and Pulay mixing) can be either unstable or very slow.

By formulating the problem as a search for stationary points of a Harris-Foulkes functional, extended to include spin, a more efficient scheme based on a Newton-Raphson procedure can be developed. However, there are fundamental problems with achieving convergence with respect to spin, and these will be discussed.

A simplification of the algorithm to produce a preconditioner for Pulay mixing will be presented.

Supporting information:

Horsfield_21_11.pdf
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