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Total energy pseudopotential calculation in local density approximation for BPO4

✍ Scribed by V. Louis-Achille; L.De Windt; M. Defranceschi


Book ID
114142780
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
629 KB
Volume
426
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES


Ab initio pseudopotential calculations o
✍ C. ElsΓ€sser; M. FΓ€hnle; K.M. Ho; C.T. Chan πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 563 KB

Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an