Abstract
Density functional calculations with the exact exchange (EXX) could potentially lead to an improved description of the electronic structure of surfaces and slabs. As soon as EXX is utilized, plane-wave pseudopotential (PWPP) calculations for slabs suffer from limitations of the plane-wave representation of the Kohn-Sham states in the vacuum between the replicas of the slab. Far outside the slab, however, the PWPP states can be extended by the analytically known asymptotic states of a single slab in a rather robust fashion. The resulting real-space states allow us to perform EXX calculations with the Krieger-Li-Iafrate approximation for very wide vacua.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
