Local density functional theory of atoms and molecules
نویسندگان
چکیده
منابع مشابه
Energies of Organic Molecules and Atoms in Density Functional Theory
In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 1979
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.76.6.2522