339 citations · 439 across the 3 of their papers we have counts for
3 papers
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…
Minimum energy path calculations with Gaussian process regression
Olli-Pekka Koistinen, Emile Maras, Aki Vehtari +1
The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mech…
Theoretical study of kinks on screw dislocation in silicon
Laurent Pizzagalli, Andreas Pedersen, Andri Arnaldsson +2
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory…