Evaluation of gradient corrections in grid-free density functional theory
نویسندگان
چکیده
منابع مشابه
Dramatic effect of gradient corrections in density functional theory
Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage ( fullerene-like) isomers of Cl,,. In agreement with previous studies, the local density approximation yields the cage to be the most stable isomer with the bowl and ring forms being significantly higher in energy. However, the inclusion of gr...
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Density functional theory(DFT) has gained popularity because it can frequently give accurate energies and geometries. The evaluation of DFT integrals in a fully analytical manner is generally impossible; thus, most implementations use numerical quadrature over grid points. The grid-free approaches were developed as a viable alternative based upon the resolution of the identity (RI). Of particul...
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Denis Ullmo, Tatsuro Nagano, Steven Tomsovic, and Harold U. Baranger Laboratoire de Physique Théorique et Modèles Statistiques (LPTMS), 91405 Orsay Cedex, France Department of Physics, Washington State University, Pullman, Washington 99164-2814 Department of Physics, Duke University, Box 90305, Durham, North Carolina 27708-0305 ~Received 20 July 2000; revised manuscript received 22 December 200...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1999
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.478559