Density functional electric response properties of molecules in Cartesian grid
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DOI: 10.1002/qua.25708
Abstract: Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and first-hyperpolarizability ({\boldmath$\beta$}) are calculated through a pseudopotential-DFT implementation in Cartesian… read more here.
Keywords: density functional; functional electric; cartesian grid; response properties ... See more keywords