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Assessing electoral results on a purely numerical basis suggests that the Chavista movement has made gains with respect to the last vote, the most relevant unit of comparison.
DFT semi-core pseudopods calculations (dspp) were performed with the double numerical basis sets plus polarization functional (DNP).
To ensure the computation accuracy, the density functional computation adopts the double numerical basis set including p-polarization function.
The localized double numerical basis sets with polarization functional (DNP) from the DMol3 software were adopted to expand the Kohn Sham orbitals.
All electron calculations and a double numerical basis set with polarization functions (DPN) were employed with a global orbital cut off of 3.7 Å.
The modelling component supplies discretization management and the numerical basis for finite-element and finite-volume solvers in 1D, 2D and 3D on arbitrarily structured meshes.
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Numerical basis-set based density functional theory (DFT) calculations were performed to investigate the routes for CO2 reduction to methanol on extended CeO2(110) surface.
Section 3 discusses the numerical reduced basis method.
Numerical reduced basis methods are instrumental to solve parameter dependent partial differential equations problems in case of many queries.
The all-electron Kohn-Sham wave functions were expanded in the local atomic orbital (double numerical polarization) basis set and generalized gradient approximation of Perdew-Burke-Ernzerhof for the exchange-correlation potential [15].
Geometry optimization was carried out using the PBE functional and the numerical DNP basis set.
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