Total atomic binding energy via the density functional theory
نویسندگان
چکیده
منابع مشابه
Accelerating the convergence of the total energy evaluation in density functional theory calculations.
A special feature of the Strutinsky shell correction method (SCM) [D. Ullmo et al., Phys. Rev. B 63, 125339 (2001)] and the recently proposed orbital-corrected orbital-free density functional theory (OO-DFT) [B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (2006)] is that the second-order corrections are incorporated in the total energy evaluation. In the SCM, the series expansion of the tot...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1987
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.560320313