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cond-mat2000★ 49 cited
An Efficient and Robust Technique for Achieving Self Consistency in Electronic Structure Calculations
D. R. Bowler, M. J. Gillan
Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a ref…
cond-mat.mtrl-sci2000★ 21 cited
Small polaron formation in dangling-bond wires on the Si(001) surface
D. R. Bowler, A. J. Fisher
From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The s…