Summary
A modern theory of macroscopic polarization in crystalline dielectrics has been recently founded. Within this theory, polarization occurs as a geometric quantum phase of the crystalline Bloch orbitals. This modern theory only concerns polarization differences in zero electric field and cope, therefore, with lattice dynamics, piezoelectricity and ferroelectricity. So far, the geometric-phase theory has been formulated and implemented within the density functional theory of Kohn and Sham. In this Chapter I outline the whole theory, focussing on a formulation within the Hartree-Fock framework and discussing a possible implementation in a localized basis set. The final section of this Chapter addresses a somewhat separate issue, namely the computation of a macroscopic dielectric constant from linear-response theory, in a periodic solid.
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Resta, R. (1996). Macroscopic Dielectric Polarization: Hartree-Fock Theory. In: Pisani, C. (eds) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry, vol 67. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61478-1_15
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