Abstract
We present a detailed derivation of the Gutzwiller density functional theory (DFT) that covers all conceivable cases of symmetries and Gutzwiller wave functions. The method is used in a study of ferromagnetic nickel where we calculate ground state properties (lattice constant, bulk modulus, spin magnetic moment) and the quasi-particle band structure. Our method resolves most shortcomings of an ordinary density functional calculation on nickel. However, the quality of the results strongly depends on the particular choice of the double-counting correction. This constitutes a serious problem for all methods that attempt to merge DFT with correlated-electron approaches based on Hubbard-type local interactions.
Highlights
Density Functional Theory (DFT) is the workhorse of electronic structure theory [1]
We present a formal derivation of the Gutzwiller DFT as a generic extension of the DFT
The electronic properties of nickel have already been investigated by means of Gutzwiller wave functions in Refs. [12, 13, 14]. In these works we started from a paramagnetic DFTLDA calculation that provided the band parameters for a tight-binding model
Summary
Density Functional Theory (DFT) is the workhorse of electronic structure theory [1]. Based on the Hohenberg-Kohn theorem [1], the ground-state properties of an interacting many-electron system are calculated from those of an effective single-particle problem that can be solved numerically. An essential ingredient in DFT is the so-called exchangecorrelation potential which, is unknown and sensible approximations must be devised, e.g., the local (spin) density approximation, L(S)DA In this way, the electronic properties of metals were calculated systematically [2]. We used the DFT to obtain the bare band structure from which we calculated the properties of nickel [8, 12, 13, 14] and LaOFeAs [15] For these studies, we developed a formalism that applies to general Gutzwiller-correlated states for arbitrary multi-band Hubbard Hamiltonians. 2 we recall the derivation of Density Functional Theory (DFT) as a variational approach to the many-body problem and its mapping to an effective single-particle reference system (Kohn-Sham scheme).
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