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On the influence of electronic exchange and correlation on pseudopotential calculations

✍ Scribed by J. Hafner

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
769 KB
Volume
57
Category
Article
ISSN
0370-1972

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✦ Synopsis

Abstract

The influence of different local statistical exchange and correlation approximations for the core‐core and conduction band‐core interactions on a calculation of binding energies and stable crystal structures within Harrison's first principles pseudopotential formalism is discussed. It is shown that with a convenient choice of the exchange parameters it is possible to calculate the binding energies with high accuracy and to predict the correct crystal structure in each case. These exchange parameters agree well with those yielding the best form factors and effective interionic pair potentials in a previous paper [1].

πŸ“œ SIMILAR VOLUMES

On the Influence of Electronic Exchange
On the Influence of Electronic Exchange and Correlation on Pseudopotential Calculations I. Form Factors, Energy-Wave Number Characteristics, and Effective Interionie Pair Potentials
✍ J. Hafner πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 698 KB

## Abstract The influence of electronic exchange and correlation on pseudopotential calculations is discussed within the framework of Harrison's first principles pseudopotential formalism. The XΞ± local exchange and correlation approximation is used for the calculation of the core states and for the