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Overlapping fragments method for electronic structure calculation of large systems

✍ Scribed by Vukmirović, Nenad; Wang, Lin-Wang


Book ID
120077404
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
881 KB
Volume
134
Category
Article
ISSN
0021-9606

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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