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Macroscopic Polarization from Electronic Wavefunctions

机译:电子波函数的宏观极化

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摘要

The dipole moment of any finite and neutral system, having asquare-integrable wavefunction, is a well defined quantity. The same quantityis ill-defined for an extended system, whose wavefunction invariably obeysperiodic (Born-von Karman) boundary conditions. Despite this fact, macroscopicpolarization is a theoretically accessible quantity, for either uncorrelated orcorrelated many-electron systems: in both cases, polarization is a rather"exotic" observable. For an uncorrelated-either Hartree-Fock orKohn-Sham-crystalline solid, polarization has been expressed and computed as aBerry phase of the Bloch orbitals (since 1993). The case of a correlated and/ordisordered 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 relevantto the foundations of density functional theory in extended systems.
机译:具有方可积波函数的任何有限和中性系统的偶极矩都是定义明确的量。对于扩展系统,其量是不确定的,其波动函数总是服从周期边界(Born-von Karman)的边界条件。尽管如此,对于不相关的或相关的多电子系统,宏观极化在理论上是可访问的量:在两种情况下,极化都是相当“异乎寻常”的可观察到的。对于不相关的Hartree-Fock或Kohn-Sham晶体,极化已表示并计算为Bloch轨道的贝里相(自1993年起)。相关和/或无序系统的情况直到最近才得到确定的解决方案(1998年):此最新进展使我们能够从新颖而又非常笼统的角度介绍整个理论。现代极化理论甚至与扩展系统中密度泛函理论的基础有关。

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  • 作者

    Resta, Raffaele;

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  • 年度 1999
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  • 原文格式 PDF
  • 正文语种 {"code":"en","name":"English","id":9}
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