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Macroscopic Polarization from Electronic Wavefunctions

Raffaele Resta
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Abstract

The dipole moment of any finite and neutral system, having a square-integrable wavefunction, is a well defined quantity. The same quantity is ill-defined for an extended system, whose wavefunction invariably obeys periodic (Born-von Karman) boundary conditions. Despite this fact, macroscopic polarization is a theoretically accessible quantity, for either uncorrelated or correlated many-electron systems: in both cases, polarization is a rather "exotic" observable. For an uncorrelated-either Hartree-Fock or Kohn-Sham-crystalline solid, polarization has been expressed and computed as a Berry phase of the Bloch orbitals (since 1993). The case of a correlated and/or disordered system received a definitive solution only very recently (1998): this latest development allows us present here the whole theory from a novel, and very general, viewpoint. The modern theory of polarization is even relevant to the foundations of density functional theory in extended systems.

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Raffaele Resta. 1999-03-30. Macroscopic Polarization from Electronic Wavefunctions. https://arxiv.org/abs/cond-mat/9903216

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