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Truncated-atomic-sphere model and overlapping-sphere corrections in the SCF-Xα scattered-wave method

✍ Scribed by Cary Y. Yang; K. H. Johnson


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
406 KB
Volume
10
Category
Article
ISSN
0020-7608

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Calculation of the electronic structure
✍ I.P. Batra; O. Robaux 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 308 KB

It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic