Abstract:We wish to compute potentials for molecular dynamics simulations around a crack tip in iron that would be as precise as possible. The potentials will be constructed with help of our ab-initio electronic calculations code, that relies on the density functional theory and the pseudopotential approach. In this contribution we describe an approach and its new implementation for generating and optimizing the so called environmentreflecting all-electron pseudopotentials. A preliminary example is shown.
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.