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Calculation of lattice dynamical properties from electronic energies: Application to C, Si and Ge

✍ Scribed by D.J. Chadi; R.M. Martin


Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
935 KB
Volume
19
Category
Article
ISSN
0038-1098

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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