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- W2029678873 abstract "Following a recently proposed model for the exchange potential (V. Karasiev, E.V. Ludeña, R. López-Boada, Int. J. Quantum Chem. 70 (1998) 591), where vxappr=2αx[ρ]ϵxappr, and αx[ρ] is a functional to be determined self-consistently, a new formulation based on the potential vxappr=αx[ρ]vx0 is given, where vx0 is an initial approximation to the exchange potential one wishes to improve. The particular choice of vx0=vxLDA is investigated. This form of the exchange functional was used in conjunction with a correlation energy functional Ec[ρ] — computed via Padé approximant forms — in SCF calculations of selected first- and second-row atoms and diatomic molecules as well as for Cr2, CuH, and Br2. The total, kinetic, exchange and correlation energies are reported. Using Levy's relation between the energy functionals Ec[ρ] and Tc[ρ] the values of the latter functional corresponding to Padé forms employed in this work were also calculated." @default.
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- W2029678873 date "1999-12-01" @default.
- W2029678873 modified "2023-10-16" @default.
- W2029678873 title "Parameter-free local exchange and Padé approximation for correlation: application to diatomic molecules" @default.
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- W2029678873 doi "https://doi.org/10.1016/s0166-1280(99)00221-3" @default.
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