Abstract
The semianalytical method for the calculation of the shape function coefficients which we developed by combining analytical and numerical techniques is now applied to cells with hexagonal symmetry. All values of the c/ a ratio are taken into account and our calculated coefficients are used to evaluate three dimensional integrals that we frequently meet in electronic structure calculations, without imposing any approximations on the shape of the unit cell.
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.
