Macroscopic polarization from electronic wave functions

✍ Scribed by Raffaele Resta

• Book ID: 101255882
• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 193 KB
• Volume: 75
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)75:4/5<599::aid-qua25>3.0.co;2-8

✦ Synopsis

The dipole moment of any finite and neutral system, having a squareintegrable wave function, is a well-defined quantity. The same quantity is ill-defined for Ž . an extended system, whose wave function 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 Ž . computed as a Berry phase of the Bloch orbitals since 1993 . The case of a correlated Ž . andror disordered system received a definitive solution only very recently 1998 : This latest development allows us to 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.