In: Physical Review B, 2016, vol. 94, no. 23, p. 235110
A generalized version of the fidelity susceptibility of single-band and multiorbital Hubbard models is systematically studied using single-site dynamical mean-field theory in combination with a hybridization expansion continuous-time quantum Monte Carlo impurity solver. We find that the fidelity susceptibility is extremely sensitive to changes in the state of the system. It can be used as a...
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In: EPL (Europhysics Letters), 2017, vol. 119, no. 5, p. 57007
Understanding the electronic properties of actinide oxides under pressure poses a great challenge for experimental and theoretical studies. Here, we investigate the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The ab initio calculations predict an orbital-selective insulator-metal...
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In: Physical Review B, 2017, vol. 96, no. 5, p. 054431
We derive the reciprocal cluster mean-field method to study the strongly interacting bosonic Harper-Hofstadter-Mott model. The system exhibits a rich phase diagram featuring band insulating, striped superfluid, and supersolid phases. Furthermore, for finite hopping anisotropy, we observe gapless uncondensed liquid phases at integer fillings, which are analyzed by exact diagonalization. The...
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In: Physical Review B, 2016, vol. 94, no. 19, p. 195119
We derive the self-energy functional theory for bosonic lattice systems with broken U(1) symmetry by parametrizing the bosonic Baym-Kadanoff effective action in terms of one- and two-point self-energies. The formalism goes beyond other approximate methods such as the pseudoparticle variational cluster approximation, the cluster composite boson mapping, and the Bogoliubov+U theory. It...
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In: Physical Review B, 2019, vol. 99, no. 8, p. 085131
We study ordered phases with broken translational symmetry in the half-filled three- orbital Hubbard model with antiferromagnetic Hund coupling by means of dynamical mean-field theory (DMFT) and continuous-time quantum Monte Carlo simulations. The stability regions of the antiferro-orbital (AFO), antiferromagnetic (AFM), and charge density wave (CDW) states are determined by measuring the...
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In: Physical Review B, 2018, vol. 98, no. 23, p. 235120
We study a three-orbital Hubbard model with negative Hund's coupling in infinite dimensions, combining dynamical mean-field theory with continuous time quantum Monte Carlo simulations. This model, which is relevant for the description of alkali- doped fullerides, has previously been shown to exhibit a spontaneous orbital-selective Mott phase in the vicinity of the superconducting phase....
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In: Physical Review B, 2020, vol. 101, no. 4, p. 045108
We present a strategy to alleviate the sign problem in continuous-time quantum Monte Carlo (CTQMC) simulations of the dynamical-mean-field-theory (DMFT) equations for the spin-orbit-coupled multiorbital Hubbard model. We first identify the combinations of rotationally invariant Hund coupling terms present in the relativistic basis which lead to a severe sign problem. Exploiting the fact that...
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In: Physical Review Letters, 2017, vol. 118, no. 8, p. 086401
We investigate the phase diagram of the spin-orbit-coupled three orbital Hubbard model at arbitrary filling by means of dynamical mean-field theory combined with the continuous-time quantum Monte Carlo method. We find that the spin-freezing crossover occurring in the metallic phase of the nonrelativistic multiorbital Hubbard model can be generalized to a J-freezing crossover, with J=L+S, in...
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In: Physical Review B, 2015, vol. 91, no. 8, p. 085108
We study the two-band Hubbard model in infinite dimensions by solving the dynamical mean-field equations with a strong coupling continuous-time quantum Monte Carlo method and show that an s-wave superconducting state can be stabilized in the repulsively interacting case. We discuss how this superconducting state competes with the metallic and paired Mott states. The effects of the Hund coupling...
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In: Physical Review B - Condensed Matter and Materials Physics, 2012, vol. 86, no. 7, p. 075130
Rubidium superoxide, RbO₂, is a rare example of a solid with partially filled electronic p states, which allows us to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is quite different from the conventional d or f electron systems. Here we show, using a combination of density functional theory (DFT) and dynamical mean-field...
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