Coupled Perturbed Hartree‐Fock Calculation of the Static Polarizability for Periodic Systems: Implementation in the CRYSTAL Code

摘要: The Coupled Perturbed Hartree‐Fock (CPHF) scheme has been implemented in CRYSTAL06, periodic ab initio computer code that uses a gaussian type basis set, order to obtain the polarizability of crystalline systems (3D), slabs (2D), polymers (1D) and, as limiting case, molecules (0D). formulation is presented, together with applications referring diamond, silicon and SiC. It turns out that, for given hamiltonian high numerical accuracy can be achieved at relatively low cost compared Finite Field perturbation method (FF), saw‐tooth electric potential. Correctness CPHF results was tested reference FF calculations CRYSTAL.