Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach

Abstract

The electronic structure of the ground state and the lowest electronic excited state of face-centered cubic neon has been calculated with an ab initio atom-in-the-lattice approach consistent with the theory of electronic separability of many-electron systems. The Hartree-Fock-Roothaan equations are solved for a reference atom in the field created by the rest of the lattice. The solutions of these equations are then used to describe the quantum effects of the lattice atoms in an iterative process leading to atom-lattice consistency. The equilibrium geometry, the cohesive energy, and the lowest electronic transition energy have been computed in agreement with the experimental data