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A variational density-functional calculation of the total atomic binding energy with recently proposed kinetic-energy and exchange-energy functionals

✍ Scribed by P. Csavinszky


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
322 KB
Volume
36
Category
Article
ISSN
0020-7608

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Accurate density-functional calculation
✍ Delano P. Chong; Ching-Han Hu; Patrick Duffy πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 317 KB

A scaling procedure based on Clementi and Raimoodi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is