Unrestricted Hartree-Fock theory of Wigner crystals
نویسندگان
چکیده
منابع مشابه
Unrestricted Hartree-Fock theory of Wigner crystals
Wigner first predicted that a system of electrons in a uniform potential would crystallize at low densities. Localizing electrons around lattice sites increases their kinetic energy, but at sufficiently low densities the reduction in interaction energy is always greater. The Wigner crystal remains a theoretical prediction in three dimensions ~3D!, but in 2D Wigner crystals have been created on ...
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The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summatio...
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When using quantum chemistry techniques to calculate the energetics of bulk crystals, there is a need to calculate the Hartree-Fock (HF) energy of the crystal at the basis-set limit. We describe a strategy for achieving this, which exploits the fact that the HF energy of crystals can now be calculated using pseudopotentials and plane-wave basis sets, an approach that permits basis-set convergen...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2003
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.68.045107