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Florian Gebhard

Publications and source records attributed to Florian Gebhard.

At least 37 records · Page 2Linked to original sources
arXiv2015

Hückel--Hubbard-Ohno modeling of $\boldsymbolπ$-bonds in ethene and ethyne with application to trans-polyacetylene

Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H$_3$C$-$CH$_3$), ethene (H$_2$C$=$CH$_2$), and ethyne (HC$\equiv$CH) as a function of the atomic distance. Based on the energy function for the $σ$-bond in ethane, $V_σ(r)$, we use the Hückel model with Hubbard--Ohno interaction for the $π$~electrons to describe the energies $V_{σπ}(r)$ and $V_{σππ}(r)$ for the $σπ$ double bond in ethene and the $σππ$ triple bond in ethyne, respectively. The fit of the force functions shows that the Peierls coupling can be estimated with some precision whereas the Hubbard-Ohno parameters are insignificant at the distances under consideration. We apply the Hückel-Hubbard-Ohno model to describe the bond lengths and the energies of elementary electronic excitations of trans-polyacetylene, (CH)$_n$, and adjust the $σ$-bond potential for conjugated polymers.

cond-mat.str-el↗
arXiv2015

Non-interacting single-impurity Anderson model: solution without using the equation-of-motion method

Ground-state properties of the non-interacting symmetric single-impurity Anderson model (SIAM) are derived from the corresponding eigenenergy equation. Explicit formulae are given for the ground-state energy, the hybridization, and the momentum distribution that are essential quantities for variational approaches to the interacting model. Various spectral functions, e.g., the total density of states, the phase shift function, and the impurity spectral function, are shown to agree with those obtained from the equation-of-motion method (see supplementary material). For a constant hybridization strength and a semi-elliptic host density of states it is seen that the impurity spectral function builds up weight at the band edges.

cond-mat.str-el↗
arXiv2014

Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel

We present a detailed derivation of the Gutzwiller Density Functional Theory 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 Density Functional Theory with correlated-electron approaches based on Hubbard-type local interactions.

cond-mat.str-el↗
arXiv2013

Excited states in poly-diacetylene chains: A Density-matrix-renormalization-group study

We study theoretically poly-diacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalization group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding Peierls--Hubbard-Ohno Hamiltonian which is characterized by the electron transfer amplitude t0 between nearest neighbors, by the electron-phonon coupling constant α, by the Hubbard interaction U, and by the long-range interaction V. We treat the lattice relaxation in the adiabatic limit, i.e., we calculate the polaronic lattice distortions for each excited state. Using chains with up to 102 lattice sites, we can safely perform the extrapolation to the thermodynamic limit for the ground-state energy and conformation, the single-particle gap, and the energies of the singlet exciton, the triplet ground state, and the optical excitation of the triplet ground state. The corresponding gaps are known with high precision from experiment. We determine a coherent parameter set (t0*=2.4 eV, α*=3.4 eV/Å, U*=6 eV, V*=3 eV) from a fit of the experimental gap energies to the theoretical values which we obtain for 81 parameter points in the four dimensional search space (t0, α, U, V). We identify dark in-gap states in the singlet and triplet sectors as seen in experiment. Using a fairly stiff spring constant, the length of our unit cell is about one percent larger than its experimental value.

cond-mat.str-el↗
arXiv2012

Characterization of Mott-insulating and superfluid phases in the one-dimensional Bose--Hubbard model

We use strong-coupling perturbation theory, the variational cluster approach (VCA), and the dynamical density-matrix renormalization group (DDMRG) method to investigate static and dynamical properties of the one-dimensional Bose--Hubbard model in both the Mott-insulating and superfluid phases. From the von Neumann entanglement entropy we determine the central charge and the transition points for the first two Mott lobes. Our DMRG results for the ground-state energy, momentum distribution function, boson correlation function decay, Mott gap, and single particle-spectral function are reproduced very well by the strong-coupling expansion to fifth order, and by VCA with clusters up to 12 sites as long as the ratio between the hopping amplitude and on-site repulsion, t/U, is smaller than 0.15 and 0.25, respectively. In addition, in the superfluid phase VCA captures well the ground-state energy and the sound velocity of the linear phonon modes. This comparison provides an authoritative estimate for the range of applicability of these methods. In strong-coupling theory for the Mott phase, the dynamical structure factor is obtained from the solution of an effective single-particle problem with an attractive potential. The resulting resonances show up as double-peak structure close to the Brillouin zone boundary. These high-energy features also appear in the superfluid phase which is characterized by a pronounced phonon mode at small momenta and energies, as predicted by Bogoliubov and field theory. In one dimension, there are no traces of an amplitude mode in the dynamical single-particle and two-particle correlation functions.

cond-mat.quant-gas↗
arXiv2012

Variational study of Fermi-surface deformations in Hubbard models

We study the correlation-induced deformation of Fermi surfaces by means of a new diagrammatic method which allows for the analytical evaluation of Gutzwiller wave functions in finite dimensions. In agreement with renormalization-group results we find Pomeranchuk instabilities in two-dimensional Hubbard models for sufficiently large Coulomb interactions.

cond-mat.str-el↗
arXiv2012

Numerical minimisation of Gutzwiller energy functionals

We give a comprehensive introduction into an efficient numerical scheme for the minimisation of Gutzwiller energy functionals in studies on multi-band Hubbard models. Our method covers all conceivable cases of Gutzwiller variational wave functions and has been used successfully in previous numerical studies.

cond-mat.str-el↗
arXiv2011

Gutzwiller theory of band magnetism in LaOFeAs

We use the Gutzwiller variational theory to calculate the ground-state phase diagram and quasi-particle bands of LaOFeAs. The Fe3d--As4p Wannier-orbital basis obtained from density-functional theory defines the band part of our eight-band Hubbard model. The full atomic interaction between the electrons in the iron orbitals is parameterized by the Hubbard interaction U and an average Hund's-rule interaction J. We reproduce the experimentally observed small ordered magnetic moment over a large region of (U,J) parameter space. The magnetically ordered phase is a stripe spin-density wave of quasi-particles.

cond-mat.str-el↗
arXiv2011

Relaxation of ideal classical particles in a one-dimensional box

We study the deterministic dynamics of non-interacting classical gas particles confined to a one-dimensional box as a pedagogical toy model for the relaxation of the Boltzmann distribution towards equilibrium. Hard container walls alone induce a uniform distribution of the gas particles at large times. For the relaxation of the velocity distribution we model the dynamical walls by independent scatterers. The Markov property guarantees a stationary but not necessarily thermal velocity distribution for the gas particles at large times. We identify the conditions for physical walls where the stationary velocity distribution is the Maxwell distribution. For our numerical simulation we represent the wall particles by independent harmonic oscillators. The corresponding dynamical map for oscillators with a fixed phase (Fermi--Ulam accelerator) is chaotic for mesoscopic box dimensions.

physics.class-ph↗
arXiv2010

Antiferromagnetic order in multi-band Hubbard models for iron-pnictides

We investigate multi-band Hubbard models for the three iron 3$d$-$t_{2g}$ bands and the two iron 3$d$-$e_g$ bands in ${\rm La O Fe As}$ by means of the Gutzwiller variational theory. Our analysis of the paramagnetic ground state shows that neither Hartree--Fock mean-field theories nor effective spin models describe these systems adequately. In contrast to Hartree--Fock-type approaches, the Gutzwiller theory predicts that antiferromagnetic order requires substantial values of the local Hund's-rule exchange interaction. For the three-band model, the antiferromagnetic moment fits experimental data for a broad range of interaction parameters. However, for the more appropriate five-band model, the iron $e_g$ electrons polarize the $t_{2g}$ electrons and they substantially contribute to the ordered moment.

cond-mat.str-el↗
arXiv2010

Strong-coupling approach to the Mott--Hubbard insulator on a Bethe lattice in Dynamical Mean-Field Theory

We calculate the Hubbard bands for the half-filled Hubbard model on a Bethe lattice with infinite coordination number up to and including third order in the inverse Hubbard interaction. We employ the Kato--Takahashi perturbation theory to solve the self-consistency equation of the Dynamical Mean-Field Theory analytically for the single-impurity Anderson model in multi-chain geometry. The weight of the secondary Hubbard sub-bands is of fourth order so that the two-chain geometry is sufficient for our study. Even close to the Mott--Hubbard transition, our results for the Mott--Hubbard gap agree very well with those from numerical Dynamical Density-Matrix Renormalization Group (DDMRG) calculations. The density of states of the lower Hubbard band also agrees very well with DDMRG data, apart from a resonance contribution at the upper band edge which cannot be reproduced in low-order perturbation theory.

cond-mat.str-el↗
arXiv2009

Density-matrix-renormalization-group study of excitons in poly-diacetylene chains

We study the elementary excitations of a model Hamiltonian for the $π$-electrons in poly-diacetylene chains. In these materials, the bare band gap is only half the size of the observed single-particle gap and the binding energy of the exciton of 0.5 eV amounts to 20% of the single-particle gap. Therefore, exchange and correlations due to the long-range Coulomb interaction require a numerically exact treatment which we carry out using the density-matrix renormalization group (DMRG) method. Employing both the Hubbard--Ohno potential and the screened potential in one dimension, we reproduce the experimental results for the binding energy of the singlet exciton and its polarizability. Our results indicate that there are optically dark states below the singlet exciton, in agreement with experiment. In addition, we find a weakly bound second exciton with a binding energy of 0.1 eV. The energies in the triplet sector do not match the experimental data quantitatively, probably because we do not include polaronic relaxation effects.

cond-mat.str-el↗
arXiv2007

Orbital order in degenerate Hubbard models : A variational study

We use the Gutzwiller variational many-body theory to investigate the stability of orbitally ordered states in a two-band Hubbard-model without spin degrees of freedom. Our results differ significantly from earlier Hartree-Fock calculations for this model. The Hartree-Fock phase diagram displays a large variety of orbital orders. In contrast, in the Gutzwiller approach orbital order only appears for densities in a narrow region around half filling.

cond-mat.str-el↗
arXiv2007

Hybridisation in two-band Hubbard models with different bandwidths

We investigate the orbital selective Mott transition in two-band Hubbard models by means of the Gutzwiller variational theory. In particular, we study the influence of a finite local hybridisation between electrons in different orbitals on the metal-insulator transition.

cond-mat.str-el↗
arXiv2006

Tomonaga-Luttinger parameters and spin excitations in the dimerized extended Hubbard model

We study the one-dimensional extended Hubbard model with alternating size of the hopping integrals using the density-matrix renormalization group method. We calculate the spin gap, the Tomonaga-Luttinger parameter, and the charge-density-wave order parameter for various dimerizations, interaction strengths, and band fillings. At half band-filling the spin and charge excitations are gapped but these gaps disappear for infinitesimal hole doping. At quarter filling, the Umklapp scattering in the half-filled lower Peierls band generates a gap for the charge excitations but the gapless spin excitations can be described in terms of an effective antiferromagnetic Heisenberg model. Beyond a critical strength for the nearest-neighbor interaction, the dimerized extended Hubbard model at quarter filling develops a charge-density-wave ground state. The dimerization and the nearest-neighbor Coulomb interaction strongly reduce the Tomonaga-Luttinger parameter from its value for the bare Hubbard model. We discuss the relevance of our findings for the Bechgaard salts.

cond-mat.str-el↗
arXiv2006

Brueckner-Goldstone perturbation theory for the half-filled Hubbard model in infinite dimensions

We use Brueckner-Goldstone perturbation theory to calculate the ground-state energy of the half-filled Hubbard model in infinite dimensions up to fourth order in the Hubbard interaction. We obtain the momentum distribution as a functional derivative of the ground-state energy with respect to the bare dispersion relation. The resulting expressions agree with those from Rayleigh-Schroedinger perturbation theory. Our results for the momentum distribution and the quasi-particle weight agree very well with those obtained earlier from Feynman-Dyson perturbation theory for the single-particle self-energy. We give the correct fourth-order coefficient in the ground-state energy which was not calculated accurately enough from Feynman-Dyson theory due to the insufficient accuracy of the data for the self-energy, and find a good agreement with recent estimates from Quantum Monte-Carlo calculations.

cond-mat.str-el↗
arXiv2005

Entanglement production by independent quantum channels

For the one-dimensional Hubbard model subject to periodic boundary conditions we construct a unitary transformation between basis states so that open boundary conditions apply for the transformed Hamiltonian. Despite the fact that the one-particle and two-particle interaction matrices link nearest and next-nearest neighbors only, the performance of the density-matrix renormalization group method for the transformed Hamiltonian does not improve. Some of the new interactions act as independent quantum channels which generate the same level of entanglement as periodic boundary conditions in the original formulation of the Hubbard model. We provide a detailed analysis of these channels and show that, apart from locality of the interactions, the performance of DMRG is effected significantly by the number and the strength of the quantum channels which entangle the DMRG blocks.

cond-mat.str-el↗