most citedFirst-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach

339 citations · 339 across the 1 of their papers we have counts for

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cond-mat.mtrl-sci2017★ 339 cited

First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach

Søren Smidstrup, Daniele Stradi, Jess Wellendorff +7

We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopoten…