25 research outputs found

    Reply to a Comment on ``Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory''

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    In our reply, we show that the objections put forward in cond-mat/0508763 concerning our paper, Phys. Rev. Lett. 93, 136405 (2004), are not valid: (i) There is no orthogonality catastrophe (OC) for our calculations, and it is also generally not ``unpractical'' to avoid it. (ii) The OC does not affect our results.Comment: 1 page, 1 figure, Phys. Rev. Lett. in print; also note cond-mat/050944

    Comment on "Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory"

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    A comment about importance of Anderson's orthogonality catastrophe for projective Quantum Monte Carlo methods.Comment: Replaced by final versio

    Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type

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    Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is not a Mott-Hubbard transition, but is caused by orbital splitting of the majority-spin eg bands. For LaMnO3 to be insulating at pressures below 32 GPa, both on-site Coulomb repulsion and Jahn-Teller distortion are needed.Comment: 4 pages, 3 figure

    Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory

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    We develop a projective quantum Monte Carlo algorithm of the Hirsch-Fye type for obtaining ground state properties of the Anderson impurity model. This method is employed to solve the self-consistency equations of dynamical mean field theory. It is shown that the approach converges rapidly to the ground state so that reliable zero-temperature results are obtained. As a first application, we study the Mott-Hubbard metal-insulator transition of the one-band Hubbard model, reconfirming the numerical renormalization group results.Comment: 4 pages, 4 figure

    Single-hole dynamics in the half-filled two-dimensional Kondo-Hubbard model

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    We consider the Kondo lattice model in two dimensions at half filling. In addition to the fermionic hopping integral tt and the superexchange coupling JJ the role of a Coulomb repulsion UU in the conduction band is investigated. We find the model to display a magnetic order-disorder transition in the U-J plane with a critical value of J_c which is decreasing as a function of U. The single particle spectral function A(k,w) is computed across this transition. For all values of J > 0, and apart from shadow features present in the ordered state, A(k,w) remains insensitive to the magnetic phase transition with the first low-energy hole states residing at momenta k = (\pm \pi, \pm \pi). As J -> 0 the model maps onto the Hubbard Hamiltonian. Only in this limit, the low-energy spectral weight at k = (\pm \pi, \pm \pi) vanishes with first electron removal-states emerging at wave vectors on the magnetic Brillouin zone boundary. Thus, we conclude that (i) the local screening of impurity spins determines the low energy behavior of the spectral function and (ii) one cannot deform continuously the spectral function of the Mott-Hubbard insulator at J=0 to that of the Kondo insulator at J > J_c. Our results are based on both, T=0 Quantum Monte-Carlo simulations and a bond-operator mean-field theory.Comment: 8 pages, 7 figures. Submitted to PR

    Efficient calculation of imaginary time displaced correlation functions in the projector auxiliary field quantum Monte-Carlo algorithm

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    The calculation of imaginary time displaced correlation functions with the auxiliary field projector quantum Monte-Carlo algorithm provides valuable insight (such as spin and charge gaps) in the model under consideration. One of the authors and M. Imada [F.F. Assaad and M. Imada, J. Phys. Soc. Jpn. 65 189 (1996).] have proposed a numerically stable method to compute those quantities. Although precise this method is expensive in CPU time. Here, we present an alternative approach which is an order of magnitude quicker, just as precise, and very simple to implement. The method is based on the observation that for a given auxiliary field the equal time Green function matrix, GG, is a projector: G2=GG^2 = G.Comment: 4 papes, 1 figure in eps forma

    Coexistence of s-wave Superconductivity and Antiferromagnetism

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    We study the phase diagram of a new model that exhibits a first order transition between s-wave superconducting and antiferromagnetic phases. The model, a generalized Hubbard model augmented with competing spin-spin and pair-pair interactions, was investigated using the projector Quantum Monte Carlo method. Upon varying the Hubbard UU from attractive to repulsive we find a first order phase transition between superconducting and antiferromagnetic states.Comment: 4 page

    Spin and charge dynamics of the ferromagnetic and antiferromagnetic two-dimensional half-filled Kondo lattice model

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    We present a detailed numerical study of spin and charge dynamics of the two-dimensional Kondo lattice model with hopping t and exchange J. At T=0 and J > 0, the competition between the RKKY interaction and Kondo effect triggers a quantum phase transition between magnetically ordered and disordered insulators: J_c/t = 1.45(5). The quasiparticle gap scales as |J|. S(q,\omega), evolves smoothly from its strong coupling form with spin gap at q = (\pi,\pi) to a spin wave form. At J>0, A(\vec{k},\omega) shows a dispersion relation following that of hybridized bands. For J < J_c this feature is supplemented by shadows thus pointing to a coexistence of Kondo screening and magnetism. For J < 0 A(\vec{k},\omega) is similar to that of non-interacting electrons in a staggered magnetic field. Spin, T_S, and charge, T_C, scales are defined. For weak to intermediate couplings, T_S marks the onset of antiferromagnetic fluctuations and follows a J^2 law. At strong couplings T_S scales as J. T_C scales as J both at weak and strong couplings. At and slightly below T_C we observe i) a rise in the resistivity as a function of decreasing temperature, ii) a dip in the integrated density of states at the Fermi energy and iii) the occurrence of hybridized bands in A(k,\omega). It is shown that in the weak coupling limit, the charge gap of order J is of magnetic origin. The specific heat shows a two peak structure, the low temperature peak being of magnetic origin. Our results are compared to various mean-field theories.Comment: 30 pages, 24 figure