S. A. Jafari
Hubbard model is an important model in theory of strongly correlated electron systems. In this contribution we introduce this model along with numerically exact method of diagonalization of the model.
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We investigate, by numerically calculating the charge stiffness, the effects of random diagonal disorder and electron-electron interaction on the nature of the ground state in the 2D Hubbard model through the finite size exact diagonalization technique. By comparing with the corresponding 1D Hubbard model results and by using heuristic arguments we conclude that it is \QTR{it}{unlikely} that there is a 2D metal-insulator quantum phase transition although the effect of interaction in some range of parameters is to substantially enhance the non-interacting charge stiffness.
Monte Carlo Diagonalization for Hubbard Model
针对哈伯德模型精确对角化受福克空间指数缩放限制的问题，提出蒙特卡洛对角化方法，通过截断福克空间结合Lanczos类算法，突破了约20格点的限制并提升计算效率。
Phase transition in a honeycomb lattice is studied by the means of the two dimensional Hubbard model and the exact diagonalization dynamical mean field theory at zero temperature. At low energies, the dispersion relation is shown to be a linear function of the momentum. In the limit of weak interactions, the system is in the semi-metal phase. By increasing the on site interaction a semi-metal to insulator transition takes place in the paramagnetic phase. Calculation of double occupancy shows such a phase transition is of the second order. The respective phase transition point and critical on-s…
The optical conductivity σ(ω) in the two-dimensional Hubbard model is examined by applying the exact diagonalization technique to small square clusters with periodic boundary conditions up to \sqrt{20} X \sqrt{20} sites. Spectral-weight distributions at half filling and their doping dependence in the 20-site cluster are found to be similar to those in a \sqrt{18} X \sqrt{18} cluster, but different from 4 X 4 results. The results for the 20-site cluster enable us to perform a systematic study of the doping dependence of the spectral-weight transfer from the region of the Mott-gap excitation to …
We have used exact numerical diagonalization to study the excitation spectrum and the dynamic spin correlations in the $s=1/2$ next-next-nearest neighbor Heisenberg antiferromagnet on the square lattice, with additional 4-spin ring exchange from higher order terms in the Hubbard expansion. We have varied the ratio between Hubbard model parameters, $t/U$, to obtain different relative strengths of the exchange parameters, while keeping electrons localized. The Hubbard model parameters have been parametrized via an effective ring exchange coupling, $J_r$, which have been varied between 0$J$ and 1…
We study Mott transition in the two-dimensional Hubbard model on an anisotropic triangular lattice. We use the Lanczos exact diagonalization of finite-size clusters up to eighteen sites, and calculate Drude weight, charge gap, double occupancy and spin structure factor. We average these physical quantities over twisted boundary conditions in order to reduce finite-size effects. We find a signature of the Mott transition in the dependence of the Drude weight and/or charge gap on the system size. We also examine the possibility of antiferromagnetic order from the spin structure factor. Combining…
The Drude weight of the Hubbard model on the two-dimensional square lattice is studied by the exact diagonalizations applied to clusters up to 20 sites. We carefully examine finite-size effects by consideration of the appropriate shapes of clusters and the appropriate boundary condition beyond the imitation of employing only the simple periodic boundary condition. We successfully capture the behavior of the Drude weight that is proportional to the squared hole doping concentration. Our present result gives a consistent understanding of the transition between the Mott insulator and doped metals…
In this Brief Report the extended Bose-Hubbard model with local two- and three-body interactions is studied by the exact diagonalization approach. The shapes of the first two insulating lobes are discussed and the values of the critical tunneling for which the insulating phase loses stability for repulsive and attractive three-body interactions are predicted.
We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions. Using a generalized polaron transformation, we construct a variational wavefunction that absorbs entanglement between electrons and phonons into a variational non-Gaussian transformation; exact diagonalization is then used to treat the electronic part of the wavefunction exactly, thus taking into account high-order correlation effects beyond the Gaussian le…
We present a straightforward implementation scheme for solving the time dependent Schrödinger equation for systems described by the Hubbard Hamiltonian with time dependent hoppings. The computations can be performed for clusters of up to 14 sites with in principle general geometry. For the time evolution, we use the exponential midpoint rule, where the exponentials are computed via a Krylov subspace method, which only uses matrix-vector multiplication. The presented implementation uses standard libraries for constructing sparse matrices and for linear algebra therefore the approach is easy to …
We solve the Hubbard model with the exact diagonalization method on a graphics processing unit (GPU). We benchmark our GPU program against a sequential CPU code by using the Lanczos algorithm to solve the ground state energy in two cases: a one-dimensional ring and a two-dimensional square lattice. In the one-dimensional case, we obtain speedups of over 100 and 60 in single and double precision arithmetic, respectively. In the two-dimensional case, the corresponding speedups are over 110 and 70.
We overview the EDABI method developed recently and combining the exact diagonalization and ab initio aspects of electron states in correlated systems and apply it to nanoscopic systems. In particular, we discuss the localization-delocalization transition for the electrons that corresponds to the Mott-Hubbard transition in bulk systems. We show, that, the statistical distribution function for electrons in a nanochain evolves from the Fermi-Dirac-like to the Luttinger-liquid-like with the increasing interatomic distance. The concept of Hubbard subbands is introduced to nanoclusters, and corresp…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated by a small cluster, so that the problem is reduced to that of a finite-size system comprising the molecule and clusters on both sides. The Hamiltonian parameters of the lead clusters are chosen such that their embedding potentials coincide with those of the semi-infinite leads on Matsubara frequencies. Exact diagonalization is used to evaluate the effect of…
We present a new parallel algorithm for the exact diagonalization of the $t-t'$-Hubbard model with the Lanczos-method. By invoking a new scheme of labeling the states we were able to obtain a speedup of up to four on 16 nodes of an IBM SP2 for the calculation of the ground state energy and an almost linear speedup for the calculation of the correlation functions. Using this algorithm we performed an extensive study of the influence of the next-nearest hopping parameter $t'$ in the $t-t'$-Hubbard model on ground state energy and the superconducting correlation functions for both attractive and …
We have recently developed a canonical transformation of the Hubbard and related models, valid for systems of arbitrary size and for the full plane; this is particularly suited to study hole pairing. In this work we show that exact diagonalization results of the one band Hubbard model for small clusters with periodic boundary conditions agree well with the analytical ones obtained by means of our canonical transformation. In the presence of a pairing instability, the analytic approach allows us to identify the Cooper pairs. They are W=0 pairs, that is, singlet two-hole eigenstates of the Hubba…
Two very different methods -- exact diagonalization on finite chains and a variational method -- are used to study the possibility of a metal-insulator transition in the symmetric half-filled periodic Anderson-Hubbard model. With this aim we calculate the density of doubly occupied $d$ sites as a function of various parameters. In the absence of on-site Coulomb interaction ($U_f$) between $f$ electrons, the two methods yield similar results. The double occupancy of $d$ levels remains always finite just as in the one-dimensional Hubbard model. Exact diagonalization on finite chains gives the sa…
Dynamic Hubbard models have been proposed as extensions of the conventional Hubbard model to describe the orbital relaxation that occurs upon double occupancy of an atomic orbital. These models give rise to pairing of holes and superconductivity in certain parameter ranges. Here we explore the changes in carrier effective mass and quasiparticle weight and in one- and two-particle spectral functions that occur in a dynamic Hubbard model upon pairing, by exact diagonalization of small systems. It is found that pairing is associated with lowering of effective mass and increase of quasiparticle we…
The two-band Hubbard model involving subbands of different widths is investigated via finite-temperature exact diagonalization (ED) and dynamical mean field theory (DMFT). In contrast to the quantum Monte Carlo (QMC) method which at low temperatures includes only Ising-like exchange interactions to avoid sign problems, ED permits a treatment of Hund's exchange and other onsite Coulomb interactions on the same footing. The role of finite-size effects caused by the limited number of bath levels in this scheme is studied by analyzing the low-frequency behavior of the subband self-energies as a fu…
Motivated by the recent progress in time-resolved nonequilibrium spectroscopy in condensed matter, we study an optically excited one-dimensional ionic Hubbard model by exact diagonalization. The model is relevant to organic crystals, transition metal oxides, or ultracold atoms in optical lattices. We implement numerical pump-probe measurements to calculate time-dependent conductivity and single-particle spectral functions. In general, short optical excitation induces a metallic behavior imprinted as a Drude peak in conductivity or an in-gap density of states. In a Mott insulator, we find that …
We study the thermodynamics of a zero-dimensional, cubic cluster described with a Hubbard Hamiltonian, focusing our interest on the magnetic properties. The range in which the studied cluster is paramagnetic is considered. The results are obtained by means of exact numerical diagonalization. Such thermodynamic quantities as entropy, specific heat, magnetic susceptibility, spin-spin correlations and double occupancy are discussed. Particular emphasis is put on the behaviour of local maxima of specific heat and susceptibility, which are analysed in terms of Schottky anomalies.
We have obtained the exact ground state wave functions of the Anderson-Hubbard model for different electron fillings on a 4x4 lattice with periodic boundary conditions - for 1/2 filling such ground states have roughly 166 million states. When compared to the uncorrelated ground states (Hubbard interaction set to zero) we have found strong evidence of the very effective screening of the charge homogeneities due to the Hubbard interaction. We have successfully modelled these local charge densities using a non-interacting model with a static screening of the impurity potentials. In addition, we h…
A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of $dynamic$ $Hubbard$ $models$ that describe the relaxation of an atomic orbital upon double electron occupancy due to electron-electron interactions. We study the parameter regime where pairing occurs in this model by exact diagonalization of small clusters. World line quantum Monte Carlo simulations support the results of exact diagonalization for larger systems and show that kinetic energy is lowered when pairing occurs. The qualitative physi…
By a novel exact diagonalization technique we show that bound pairs propagate between repulsive Hubbard clusters in a superconducting fashion. The size of the matrices that must be handled depends on the number of fermion configurations {\em per spin}, which is of the order of the square root of the overall size of the Hilbert space. We use CuO$_{4}$ units connected by weak O-O links to model interplanar coupling and c-axis superconductivity in Cuprates. The numerical evidence on Cu$_{2}$O$_{8}$ and Cu$_{3}$O$_{12}$ prompts a new analytic scheme describing the propagation of bound pairs and al…
We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including single-band finite Hubbard cluster and multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.
In the paper the thermodynamics of a cubic cluster with 8 sites at quarter filling is characterized by means of exact diagonalization technique. Particular emphasis is put on the behaviour of such response functions as specific heat and magnetic susceptibility. The system is modelled with extended Hubbard model which includes electron hopping between both first and second nearest neighbours as well as coulombic interactions, both on-site and between nearest-neighbour sites. The importance of hopping between second nearest neighbours and coulombic interactions between nearest neighbours for the…
HubbardNet: Efficient Predictions of the Bose-Hubbard Model Spectrum with Deep Neural Networks
提出HubbardNet深度神经网络模型，变分求解玻色-哈伯德模型基态与激发态，单次训练得到能谱解析函数，识别莫特绝缘体和超流体相，与精确对角化高度一致且计算扩展性更优。
The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is enough to describe the system total energy. Similarly to standard density functional theory, however, the exact functional is unknown and suitable approximations need to be formulated. By using a deep-learning neural network trained on exact-diagonalization results we demonstrate that one can construct an exact functional for the Hubbard model. In particular, we show that …
In this study the metal-insulator transition in the square-lattice Hubbard model at half-filling is revisited in relation to the DOS and spectral functions by means of the ladder dual fermion approximation (LDFA). For this purpose, a new expression of the two-body Green's function in the form of resolvents is proposed, which provides tractable and efficient means to calculate the local vertex function with the Lanczos exact diagonalization (ED) method. This makes it possible to use the Lanczos ED method as a solver of the effective impurity Anderson model for LDFA, opening up the way to access…
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction strength, the chemical potential and magnetic field was calculated. It is demonstrated that the low temperature behaviour is determined by a delicate interplay between many-particle states differing in electron number and spin if the electron density is away from half-filling. The grand partition sum is calculated and the specific heat, the suszeptibility a…
We present an alternative scheme to the widely used method of representing the basis of one-band Hubbard model through the relation $I=I_{\uparrow}+2^{M}I_{\downarrow}$ given by H. Q. Lin and J. E. Gubernatis [Comput. Phys. 7, 400 (1993)], where $I_{\uparrow}$, $I_{\downarrow}$ and $I$ are the integer equivalents of binary representations of occupation patterns of spin up, spin down and both spin up and spin down electrons respectively, with $M$ being the number of sites. We compute and store only $I_{\uparrow}$ or $I_{\downarrow}$ at a time to generate the full Hamiltonian matrix. The non-dia…
We propose a new optimized phonon approach for the numerical diagonalization of interacting electron-phonon systems combining density-matrix and Lanczos algorithms. We demonstrate the reliablity of this approach by calculating the phase diagram for bi-polaron formation in the one-dimensional Holstein-Hubbard model, and the Luttinger parameters for the metallic phase of the half-filled one-dimensional Holstein model of spinless fermions.
Binding of holes and competing spin-charge order in simple and extended Hubbard model on cylindrical lattice: An exact diagonalization study
研究通过精确对角化分析简单和扩展Hubbard模型，揭示了空穴结合与竞争自旋-电荷序的机制，以及非局域库仑相互作用对关联电子系统的影响。
We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting local spectral function as a probability distribution for the sampling. The method enables calculation of the full analytic self-energy and single-particle Green's function in the complex frequency plane, without analytic continuation, and can be used for both finite and zero temperature at arbitrary fillings. Results are in good agreement with imaginary fre…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double-counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains possible to tackle, $n=3\div6$. The signature of the transition as …
The Hubbard Hamiltonian on a two-leg ladder is studied numerically using quantum Monte Carlo and Exact Diagonalization techniques. A rung interaction, $V$, is turned on such that the resulting model has an exact SO(5) symmetry when $V=-U$. The evolution of the low energy excitation spectrum is presented from the pure Hubbard ladder to the SO(5) ladder. It is shown that the low energy excitations in the pure Hubbard ladder have an approximate SO(5) symmetry.
Exact Diagonalization of $\mathrm{SU}(N)$ Fermi-Hubbard Models
本文提出在 $\mathrm{SU}(N)$ Fermi-Hubbard 模型的各不可约表示内，利用酉群表示理论结合 semistandard Young tableaux 构造正交基进行精确对角化，并揭示了中等相互作用下三角晶格中 $N=4$ 时的长程颜色有序相。
Principal Component Analysis of Competing Correlations in Quarter-Filled Hubbard Models
本文利用主成分分析研究四填简单和扩展Hubbard模型中相关性的层次结构，通过分析精确对角化数据揭示了在不同U值下相关性竞争的特征。
We investigate ground state properties of a quasi-one-dimensional electron-lattice coupled model for quarter-filled molecular conductors. The effective one-dimensional extended Hubbard model coupled to adiabatic lattice degree of freedom is derived by the inter-chain mean-field approximation and solved by Lanczos exact diagonalization method. We find that the critical behavior among lattice tetramerized states with different charge-lattice ordered patterns is sensitively affected by the inter-chain Coulomb interaction, lattice anharmonicity, and intrinsic dimerization. This indicates a subtle …
We study with exact diagonalization the zero temperature properties of the quarter-filled extended Hubbard model on a square lattice. We find that increasing the ratio of the intersite Coulomb repulsion, $V$, to the band width drives the system from a metal to a charge ordered insulator. The evolution of the optical conductivity spectrum with increasing $V$ is compared to the observed optical conductivity of several layered molecular crystals with the theta and beta'' crystal structures.
The extrapolation of small-cluster exact-diagonalization calculations is used to examine ferromagnetism in the one-dimensional Hubbard model with long-range and correlated hopping. It is found that the correlated hopping term stabilizes the ferromagnetic state for a wide range of electron interactions $U$ and electron concentrations $n$. The critical value of the interaction strength $U_c$ above which the ferromagnetic state becomes stable is calculated numerically and the ground-state phase diagram of the model is presented for physically the most interesting cases.
Using an exact diagonalization treatment of Ising and Heisenberg model Hamiltonians, we study field-induced phase transition for two-dimensional antiferromagnets. For the system of Ising antiferromagnet the predicted field-induced phase transition is of first order, while for the system of Heisenberg antiferromagnet it is the second-order transition. We find from the exact diagonalization calculations that the second-order phase transition (metamagnetism) occurs through a spin-flop process as an intermediate step.
We present the phase diagram and dynamical correlation functions for the Holstein-Hubbard model at half filling and at zero temperature. The calculations are based on the Dynamical Mean Field Theory. The effective impurity model is solved using Exact Diagonalization and the Numerical Renormalization Group. Excluding long-range order, we find three different paramagnetic phases, metallic, bipolaronic and Mott insulating, depending on the Hubbard interaction U and the electron-phonon coupling g. We present the behaviour of the one-electron spectral functions and phonon spectra close to the metal…
Heterostructures of transition-metal oxides emerged as a new route to engineer electronic systems with desired functionalities. Motivated by these developments, we study a two-orbital Hubbard model in a thin-film geometry confined along the cubic [001] direction using the dynamical mean-field theory. We contrast the results of two approximate impurity solvers (exact diagonalization and one-crossing approximation) to the results of the numerically exact continuous-time quantum Monte Carlo solver. Consistent with earlier studies, we find that the one-crossing approximation performs well in the i…
We present an efficient method to solve the impurity Hamiltonians involved in Dynamical Mean-Field Theory at low but finite temperature, based on the extension of the Lanczos algorithm from ground state properties alone to excited states. We test the approach on the prototypical Hubbard model and find extremely accurate results from T=0 up to relatively high temperatures, up to the scale of the critical temperature for the Mott transition. The algorithm substantially decreases the computational effort involved in finite temperature calculations.
A regularization method is presented to deduce dynamic correlation functions from exact diagonalization calculations. It is applied to dimer-dimer correlation functions in quantum spin chains relevant for the description of spin-Peierls systems. Exact results for the XY model are presented. The analysis draws into doubt that the dimer-dimer correlation functions show the same scale invariance as spin-spin correlation functions. The results are applied to describe the quasi-elastic scattering in CuGeO$_3$.
The electronic states of selected nanosystems are discussed within the Exact Diagonalization Ab Initio (EDABI) method. In particular, incipient Mott--Hubbard localization effects and associated with it properties analyzed in detail.
Symmetry considerations in exact diagonalization: spin-1/2 pyrochlore magnets
本文利用群论对称性方法构造完备对称化态，将16格点烧绿石晶格上自旋-1/2系统的哈密顿量完全块对角化，从而优化精确对角化计算。
The extrapolation of small-cluster exact-diagonalization calculations is used to examine ferromagnetism in the one-dimensional Hubbard model with a generalized type of hopping. It is found that the long-range hopping with power decaying hopping amplitudes ($t_{ij}\sim q^{|i-j|}$) stabilizes the ferromagnetic state for a wide range of electron interactions $U$ and electron concentrations $n$. The critical value of the interaction strength $U_c(q)$ above which the ferromagnetic state becomes stable is calculated numerically and the ground-state phase diagram of the model (in the $U$-$q$ plane) i…
We present an efficient exact diagonalization scheme for the extended dynamical mean-field theory and apply it to the extended Hubbard model on the square lattice with nonlocal charge-charge interactions. Our solver reproduces the phase diagram of this approximation with good accuracy. Details on the numerical treatment of the large Hilbert space of the auxiliary Holstein-Anderson impurity problem are provided. Benchmarks with a numerically exact strong-coupling continuous-time quantum-Monte Carlo solver show better convergence behavior of the exact diagonalization in the deep insulator. Speci…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are essentially localized for the interatomic distance R~2A for s-like states, when the quasiparticle mass is divergent. The momentum distribution dispersion is proposed to define the localization order parameter. Dimerization and zero-point energies are also discussed. The method provides convergent results for N>=8 atoms.
We present an exact diagonalization study of the ground state of the spin-half $J_1{-}J_2$ model. Dimer correlation functions and the susceptibility associated to the breaking of the translational invariance are calculated for the $4\times 4$ and the $6\times 6$ clusters. These results -- especially when compared to the one dimensional case, where the occurrence of a dimerized phase for large enough frustration is well established -- suggest either a homogeneous spin liquid or, possibly, a dimerized state with a rather small order parameter.
Finite-size effects and interaction-driven crossovers in quarter-filled attractive Hubbard model: Exact diagonalization, DMRG and machine-learning analysis
本研究采用ED、DMRG及PCA、UMAP等机器学习方法，探究有限宽度圆柱晶格上四分之一填充吸引哈伯德模型的相互作用驱动交叉，明确其与热力学极限BCS-BEC交叉的一致性及特征的有限尺寸稳健性。
We describe a variational approach to solving Anderson impurity models by means of exact diagonalization. Optimized parameters of a discretized auxiliary model are obtained on the basis of the Peierls-Feynman-Bogoliubov principle. Thereby, the variational approach resolves ambiguities related with the bath discretization, which is generally necessary to make Anderson impurity models tractable by exact diagonalization. The choice of variational degrees of freedom made here allows systematic improvements of total energies over mean field decouplings like Hartree-Fock. Furthermore, our approach a…
We present algorithmic improvements for fast and memory-efficient use of discrete spatial symmetries in Exact Diagonalization computations of quantum many-body systems. These techniques allow us to work flexibly in the reduced basis of symmetry-adapted wave functions. Moreover, a parallelization scheme for the Hamiltonian-vector multiplication in the Lanczos procedure for distributed memory machines avoiding load balancing problems is proposed. We demonstrate that using these methods low-energy properties of systems of up to 50 spin-1/2 particles can be successfully determined.
We show that numerical quasi-one-dimensional renormalization group allows accurate study of weakly coupled chains with modest computational effort. We perform a systematic comparison with exact diagonalization results in two and three-leg spin ladders with a transverse Hamiltonian that can involve frustration. Due to the variational nature of the algorithm, the accuracy can be arbitrarily improved enlarging the basis of eigenstates of the density matrix defined in the transverse direction. We observe that the precision of the algorithm is directly correlated to the binding of the chains. We al…
We study the Anderson-Hubbard model in the Hartree-Fock approximation and the exact diagonalization under the coexistence of short-range interaction and diagonal disorder. We show that there exist unconventional soft gaps, where the single-particle (SP) density of states (DOS) $A$ follows a scaling in energy $E$ as $A(E)\propto \exp[-(-γ\log |E-E_F|)^d]$ irrespective of electron filling and long-range order. Here, $d$ is the spatial dimension, $E_F$ the Fermi energy and $γ$ a non-universal constant. We propose a multi-valley energy landscape as their origin. Possible experiments to verify the …
We describe the four kinds of behavior found in two-dimensional isotropic quantum antiferromagnets. Two of them display long range order at T=0: the Néel state and the Valence Bond Crystal. The last two are Spin-Liquids. Properties of these different states are shortly described and open questions are underlined.
Exact diagonalizations indicate that the effective 1-dimensional behavior (sliding Luttinger liquid phase) of the frustrated spin-1/2 crossed chain model, predicted by Starykh, Singh and Levine [Phys. Rev. Lett. 88, 167203 (2002)], persists for a wide range of transverse couplings. The extension of the other phases (plaquette valence bond crystal and Néel long range order) is precised. No clear indication of a coexistence of these two phases is found, at variance with a suggestion of Sachdev and Park (cond-mat/0108214).
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital is different from the product of single electron wavefunctions. We diagonalize the Hamiltonian exactly on a four-site cluster and study its properties as function of band filling. The quasiparticle weight is found to decrease and the quasiparticle effective mass to increase as the electronic band filling increases, and spectral weight in one- and two-particle…
Dynamical mean field theory combined with finite-temperature exact diagonalization is shown to be a suitable method to study local Coulomb correlations in realistic multi-band materials. By making use of the sparseness of the impurity Hamiltonian, exact eigenstates can be evaluated for significantly larger clusters than in schemes based on full diagonalization. Since finite-size effects are greatly reduced this approach allows the study of three-band systems down to very low temperatures, for strong local Coulomb interactions and full Hund exchange. It is also shown that exact diagonalization …
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