Average atom model and EOS calculations: DFT approach

Pressure in the Average-Atom Model

The (well-known) quantum mechanical expression for the stress tensor is derived and applied to obtain a formula for the pressure in the average-atom model. This average-atom pressure formula reduces to the (well-known) expression for the pressure in a classical free-electron gas when the average-atom continuum wave functions are replaced by free-electron wave functions. 1 Derivation We start wi...

Parallelization of DFT calculations within the real space grid approach

Structure calculations of polyethylene crystals: A DFT approach

Density functional theory (DFT) calculations are performed to find the structural parameters of orthorhombic polyethylene crystal. Computations are carried using Plain wave self-consistent field method implemented in the PWscf software and various pseudo-potentials are used. The calculated values of geometrical parameters are in good agreement with reported values, but the cohesive energy show ...

IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

Optical Properties of Plasmas Based on an Average-Atom Model

Optical properties of plasmas, including dielectric constants, indices of refraction, and absorption coefficients, are determined from an average-atom point of view. Linear response of an average atom to an harmonic electric field leads to an averageatom version of the Kubo-Greenwood formula, which is used to calculate the frequencydependent electric conductivity of the plasma. The frequency-de...