Mauro Ferrero

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The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in the CRYSTAL06 program, that uses a gaussian type basis set, for systems periodic in 1D (polymers), 2D (slabs), 3D (crystals) and, as a limiting case, 0D (molecules), which enables comparison with molecular codes. CPHF is applied to the calculation of the polarizability alpha of LiF in(More)
Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal Abstract. A finite field (FF) perturbation method, implemented in the CRYSTAL program, is used to investigate the evolution of the response to an applied electric field of systems of increasing size and(More)
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