Abstract

We provide a density functional scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem as a sum rule. This is different from the optimized effective potential (OEP) method. To confirm the validity, atomic-structure calculations are performed for closed-shell atoms. The exchange energies are in good agreement with the previous values obtained by the OEP method, whereas the numerical speed has been considerably improved.

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 call

Disclaimer: 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.