Conditional gradient-correlation matrix

Here Ho is the kinetic energy operator of valence electrons Vps is the pseudopotential [40,41] which defines the atomic core. V = eUn(r) is the Hartree energy which satisfies the Poisson equation ArUn(r) = —4nep(r) with proper boundary conditions as discussed in the previous subsection. The last term is the exchange-correlation potential Vxc [p which is a functional of the density. Many forms of 14c exist and we use the simplest one which is the local density approximation [42] (LDA). One may also consider the generalized gradient approximation (GGA) [43,44] which can be implemented for transport calculations without too much difficulty [45]. Importantly a self-consistent solution of Eq. (2) is necessary because Hks is a functional of the charge density p. One constructs p from the KS states Ts, p(r) = (r p r) = ns Fs(r) 2, where p is the density matrix,... 

Solving this flow model for the velocity the pressure is calculated from the ideal gas law. The temperature therein is obtained from the heat balance and the mixture density is estimated from the sum of the species densities. It is noted that the viscous velocity is normally computed from the pressure gradient by use of a phenomenologically derived constitutive correlation, known as Darcy s law, which is based on laminar shear flow theory [139]. Laminar shear flow theory assumes no slip condition at the solid wall, inducing viscous shear in the fluid. Knudsen diffusion and slip flow at the solid matrix separate the gas flow behavior from Darcy-type flow. Whenever the mean free path of the gas molecules approaches the dimensions of pore diameter, the individual gas molecules are in motion at the interface and contribute an additional flux. This phenomena is called slip flow. In slip flow, the layer of gas next to the surface is in motion with respect to the solid surface. Strictly, the Darcy s law is valid only when the flow regime is laminar and dominated by viscous forces. The theoretical foundation of the dusty gas model considers that the model is applied to a transition regime between Knudsen and continuum bulk diffusion. To estimate the combined flux, the model is based on the assumption that the combined flux can be expressed as a linear sum of the Knudsen flux and the convective flux due to laminar flow. 

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