Abstract
The frozen-core projector-augmented wave (PAW) method is applied to construct all-electron valence wave functions from non-norm-conserving pseudo wave functions and atomic functions. The use of all-electron wave functions possesses the advantage that no nonlocal contributions to the optical transition operator have to be taken into account. In addition, the more accurate description of the wave functions in the core region improves the quality of the calculated spectra compared to those obtained from a pseudopotential approach. We demonstrate the accuracy of the PAW approach by comparing optical spectra of several semiconductors with those obtained employing a full all-electron method or norm-conserving pseudopotentials.
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.
