Development of a Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems

[Image: see text] The ab initio cyclic periodic wave function (CPWF) approach is developed for the treatment of infinitely periodic systems. Using the full infinite Hamiltonian operator, as well as symmetrically identical basis set wave functions that preserve the translational symmetry of the electron density of the system, this approach can be applied at the Hartree–Fock level, or correlation can be directly included by the usual modes. In this approach, all many-body interactions are included, and no edge effects occur. Initial test calculations of the CPWF method at the ab initio Hartree–Fock level are performed on the chains of hydrogen fluoride molecules.