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- W2034633636 abstract "The energy surface of the Helium dimer, as a prototype of a van der Waals bond molecule, is investigated within the framework of density functional theory. For the exchange-correlation energy an implicit density functional, depending on the Kohn-Sham orbitals, is applied in which exchange is treated exactly, while correlation is approximated by the lowest order contribution obtained by Kohn-Sham perturbation theory. The resulting energy surface is in fair quantitative agreement with highly accurate empirical data over the complete range of internuclear separations, demonstrating that the concept of orbital-dependent functionals can provide a seamless description of dispersion forces. As selfconsistent calculations with implicit functionals on the basis of the optimized potential method are rather time-consuming, the correlation part of the exchange-correlation functional is evaluated perturbatively in the Helium dimer calculations. However , we also present an approximate scheme for the evaluation of the corresponding correlation potential." @default.
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- W2034633636 title "IMPLICIT DENSITY FUNCTIONALS FOR THE EXCHANGE-CORRELATION ENERGY: DESCRIPTION OF VAN DER WAALS BONDS" @default.
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- W2034633636 doi "https://doi.org/10.1142/s0217979201006215" @default.
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