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Register a new userIncluding many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
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We introduce a scheme to include many-body screening processes explicitly into a set of self-consistent equations for electronic structure calculations using the Gutzwiller approximation. The method is illustrated by the application to a tight-binding model describing the strongly correlated {gamma}-Ce system. With the inclusion of the 5d-electrons into the local Gutzwiller projection subspace, the correct input Coulomb repulsion U_{ff} between the 4f-electrons for {gamma}-Ce in the calculations can be pushed far beyond the usual screened value U_{ff}^{scr} and close to the bare atomic value U_{ff}^{bare}. This indicates that the d-f many-body screening is the dominant contribution to the screening of U_{ff} in this system. The method provides a promising way towards the ab initio Gutzwiller density functional theory.
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The emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error as evident in the case of the hydrogen atom. When applied to the hydrogen atom, the emph{GW} approximation does not yield the exact result for the electron removal spectra because of the presence of self-screening: the hole left behind is erroneously screened by the only electron in the system which is no longer present. We present a scheme to take into account self-screening and show that the removal of self-screening is equivalent to including exchange diagrams, as far as self-screening is concerned. The scheme is tested on a model hydrogen dimer and it is shown that the scheme yields the exact result to second order in $(U_{0}-U_{1})/2t$ where $U_{0}$ and $U_{1}$ are respectively the onsite and offsite Hubbard interaction parameters and $t$ the hopping parameter.
We show that in order to describe the isotropic-nematic transition in stripe forming systems with isotropic competing interactions of the Brazovskii class it is necessary to consider the next to leading order in a 1/N approximation for the effective Hamiltonian. This can be conveniently accomplished within the self-consistent screening approximation. We solve the relevant equations and show that the self-energy in this approximation is able to generate the essential wave vector dependence to account for the anisotropic character of two-point correlation function characteristic of a nematic phase.
Using a separable many-body variational wavefunction, we formulate a self-consistent effective Hamiltonian theory for fermionic many-body system. The theory is applied to the two-dimensional Hubbard model as an example to demonstrate its capability and computational effectiveness. Most remarkably for the Hubbard model in 2-d, a highly unconventional quadruple-fermion non-Cooper-pair order parameter is discovered.
In the standard framework of self-consistent many-body perturbation theory, the skeleton series for the self-energy is truncated at a finite order $N$ and plugged into the Dyson equation, which is then solved for the propagator $G_N$. For two simple examples of fermionic models -- the Hubbard atom at half filling and its zero space-time dimensional simplified version -- we find that $G_N$ converges when $Ntoinfty$ to a limit $G_infty,$, which coincides with the exact physical propagator $G_{rm exact} ,$ at small enough coupling, while $G_infty eq G_{rm exact} ,$ at strong coupling. We also demonstrate that it is possible to discriminate between these two regimes thanks to a criterion which does not require the knowledge of $G_{rm exact} ,$, as proposed in [Rossi et al., PRB 93, 161102(R) (2016)].
We present benchmark calculations of the Anderson lattice model based on the recently-developed ghost Gutzwiller approximation. Our analysis shows that, in some parameters regimes, the predictions of the standard Gutzwiller approximation can be incorrect by orders of magnitude for this model. We show that this is caused by the inability of this method to describe simultaneously the Mott physics and the hybridization between correlated and itinerant degrees of freedom (whose interplay often governs the metal-insulator transition in real materials). Finally, we show that the ghost Gutzwiller approximation solves this problem, providing us with results in remarkable agreement with dynamical mean field theory throughout the entire phase diagram, while being much less computationally demanding. We provide an analytical explanation of these findings and discuss their implications within the context of ab-initio computation of strongly-correlated matter.
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