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Static electric response properties of atoms and molecules are reportedwithin the real-space Cartesian grid implementation of pseudopotentialKohn-Sham (KS) density functional theory (DFT). A detailed systematicinvestigation is made for a representative set of atoms and molecules, througha number of properties like total ground-state electronic energies, permanentdipole moment ($\bm{\mu}$), static average dipole polarizability($\overline{\alpha}$). This is further extended to first-hyperpolarizability($\bm{\beta}$) in molecules. It employs a recently developed non-uniformgrid-optimization technique, with a suitably chosen fixed initial appliedfield. A simple variant of the finite-field method, using a rational functionfit to the dipole moment with respect to electric field, is adopted. We makeuse of Labello-Ferreira-Kurtz (LFK) basis set, which has performed quite wellin these scenarios. To assess the efficacy and feasibility, four XC functionalssuch as LDA, BLYP, PBE and LBVWN are chosen. Present results are compared withavailable literature (both theoretical and experimental) values, wheneverpossible. In all instances, they show excellent agreement with the respectiveatom-centered-grid results, very widely used in many quantum chemistryprograms. This demonstrates a viable alternative towards accurate prediction ofresponse properties of many-electron systems in Cartesian coordinate grid.

Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT