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A novel ab initio approach to problems of electronic structure calculations of the gas-solid interface

โœ Scribed by William H. Fink; Aldona M. Butkus; Jesus P. Lopez

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
862 KB
Volume
16
Category
Article
ISSN
0020-7608

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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