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Relaxation and electronic structure of surfaces in lithium sulphide: A Hartree-Fock ab initio approach

โœ Scribed by Taieb Ouazzani; Albert Lichanot; Cesare Plsani; Carla Roetti

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
745 KB
Volume
54
Category
Article
ISSN
0022-3697

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An ab initio embedded-cluster approach t
An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree-Fock study of lithium hydride
โœ Alok Shukla; Michael Dolg; Hermann Stoll; Peter Fulde ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 409 KB

An ab initio embedded-cluster approach to electronic structure calculations on crystalline solids, within the framework of the linear combination of atomic orbitals method, is presented. The solid is modelled as a central cluster embedded in the field created by its environment (rest of the infinite