On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations I. Form Factors, Energy-Wave Number Characteristics, and Effective Interionie Pair Potentials
✍ Scribed by J. Hafner
- Publisher
- John Wiley and Sons
- Year
- 1973
- Tongue
- English
- Weight
- 698 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0370-1972
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✦ Synopsis
Abstract
The influence of electronic exchange and correlation on pseudopotential calculations is discussed within the framework of Harrison's first principles pseudopotential formalism. The Xα local exchange and correlation approximation is used for the calculation of the core states and for the conduction band–core exchange interaction. Exchange and correlation between the conduction electrons are taken into account using different modified forms of the dielectric function. The influence of these approximations on the form factors, normalized energy‐wave number characteristics, and effective interionie pair potentials of 14 simple metals is discussed.