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Computation of electronic chemical potentials using free energy density functionals

โœ Scribed by R. Vuilleumier; M. Sprik; A. Alavi


Book ID
114141014
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
180 KB
Volume
506
Category
Article
ISSN
0166-1280

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## Abstract We present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the wellโ€know