Dynamical mean-field theory of nickelate superlattices

Dynamical mean-field methods are used to calculate the phase diagram, many-body density of states, relative orbital occupancy, and Fermi-surface shape for a realistic model of LaNiO(3)-based superlattices. The model is derived from density-functional band calculations and includes oxygen orbitals. The combination of the on-site Hunds interaction and charge transfer between the transition metal and the oxygen orbitals is found to reduce the orbital polarization far below the levels predicted either by band-structure calculations or by many-body analyses of Hubbard-type models which do not explicitly include the oxygen orbitals. The findings indicate that heterostructuring is unlikely to produce one band-model physics and demonstrate the fundamental inadequacy of modeling the physics of late transition-metal oxides with Hubbard-like models.     

Dynamical mean-field theory for quantum chemistry

The dynamical mean-field concept of approximating an unsolvable many-body problem in terms of the solution of an auxiliary quantum impurity problem, introduced to study bulk materials with a continuous energy spectrum, is here extended to molecules, i.e., finite systems with a discrete energy spectrum. The application to small clusters of hydrogen atoms yields ground state energies which are competitive with leading quantum chemical approaches at intermediate and large interatomic distances as well as good approximations to the excitation spectrum.     

Specific features of the electronic structure and optical spectra of nanoparticles with strong electron correlations

Analysis of the experimental optical spectra of CuO nanoparticles with the electronic structure characterized by strong electron correlations has revealed the appearance of unusual states inside the band gap. The intragap states and the specific features of the electronic structure of CuO nanoparticles are discussed in the framework of the generalized tight-binding method previously developed for describing the electronic structure of superconducting cuprates.     

Defects in heavy-fermion materials: unveiling strong correlations in real space

Defects provide important insight into the complex electronic and magnetic structure of heavy-fermion materials by inducing qualitatively different real-space perturbations in the electronic and magnetic correlations of the system. These perturbations possess direct experimental signatures in the local density of states, such as an impurity bound state, and the nonlocal spin susceptibility. Moreover, highly nonlinear quantum interference between defect-induced perturbations can drive the system through a first-order phase transition to a novel inhomogeneous ground state.     

Constrained relativistic mean-field approach with fixed configurations

A diabatic (configuration-fixed) constrained approach to calculate the potential energy surface (PES) of the nucleus is developed in the relativistic mean-field model. As an example, the potential energy surfaces of ²⁰⁸Pb obtained from both adiabatic and diabatic constrained approaches are investigated and compared. It is shown that the diabatic constrained approach enables one to decompose the segmented PES obtained in usual adiabatic approaches into separate parts uniquely characterized by different configurations, to follow the evolution of single-particle orbits till the very deformed region, and to obtain several well-defined deformed excited states which can hardly be expected from the adiabatic PESs.     

Dynamical mean-field theory of transport of small polarons

We present a unified view of the transport properties of small polarons in the Holstein model at low carrier densities, based on the dynamical mean-field theory. The nonperturbative nature of the approach allows us to study the crossover from classical activated motion at high temperatures to coherent motion at low temperatures. Large quantitative discrepancies from the standard polaronic formulas are found. The scaling properties of the resistivity are analyzed, and a simple interpolation formula is proposed in the nonadiabatic regime.     

Dynamical approach to supersymmetry

Using new techniques for deriving bounds satisfying the requirements of unitarity and analiticity, optimal constraints on the scalar K_?3 form factor are obtained, given the s-wave, $\text{I =}\text{1}\text{2}\text{,}\text{K}\text{π}$ elastic phase shift. It is assumed that the propagators of current divergences satisfy unsubtracted dispersion relations, that axial divergences are dominated by pion and kaon poles and that the chiral symmetry breaking Hamiltonian transforms as $\text{(3,}\text{3}\text{) + (}\text{3}\text{,3)}$. Recent SLAC-Santa Cruz data satisfy these constraints, as does the Callan-Treiman relation. The constraint on the slope of the form factor, given either the Callan-Treiman relation or the data, is badly violated by the current algebra prediction of Dashen and Weinstein. This violation suggests the necessity for subtraction, corresponding to a chiral symmetry breaking Hamiltonian density with scale dimension greater than or equal to two. The results depend only weakly on the elastic phase shift.     

Dynamical mean-field theory of a simplified double-exchange model

Simplified double-exchange model including transfer of the itinerant electrons with spin parallel to the localized spin in the same site and the indirect interaction J of kinetic type between localized spins is comprihensively investigated. The model is exactly solved in infinite dimensions. The exact equations describing the main ordered phases (ferromagnetic and antiferromagnetic) are obtained for the Bethe lattice with (z is the coordination number) in analytical form. The exact expression for the generalized paramagnetic susceptibility of the localized-spin subsystem is also obtained in analytical form. It is shown that temperature dependence of the uniform and the staggered susceptibilities has deviation from Curie-Weiss law. Dependence of Curie and Néel temperatures on itinerant-electron concentration is discussed to study instability conditions of the paramagnetic phase. Anomalous temperature behaviour of the chemical potential, the thermopower and the specific heat is investigated near the Curie point. It is found for J=0 that the system is unstable towards temperature phase separation between ferromagnetic and paramagnetic states. A phase separation connected with antiferromagnetic and the paramagnetic phases can occur only at . Zero-temperature phase diagram including the phase separation between ferromagnetic and antiferromagnetic states is given. Received 28 May 1999 and Received in final form 14 July 1999     

Dynamical generation of a Coulomb phase in the mean-field approach to Z(N) lattice gauge theories

The phase diagram of Z(N) lattice gauge theories is examined in the mean-field approach. It is shown how large non-perturbative fluctuations around the mean-field may naturally occur in these theories. When this happens, a massless phase which is absent in the mean-field approximation is dynamically generated. An order parameter which characterizes the Coulomb to Higgs phase transition is introduced. The predictions for the values of the critical coupling for this transition are in excellent agreement with the Monte Carlo data in four dimensions.     

Dynamical system approach to phyllotaxis

This paper presents a bifurcation study of a model widely used to discuss phyllotactic patterns, i.e., leaf arrangements. Although stable patterns can be easily obtained by numerical simulations, a stability or bifurcation analysis is hindered by the fact that the model is defined by an algorithm and not a dynamical system, mainly because new active elements are added at each step, and thus the dimension of the "natural" phase space is not conserved. Here a construction is presented by which a well defined dynamical system can be obtained, and a bifurcation analysis can be carried out. Stable and unstable patterns are found by an analytical relation, in which the roles of different growth mechanisms determining the shape is clarified. Then bifurcations are studied, especially anomalous scenarios due to discontinuities embedded in the original model. Finally, an explicit formula for evaluation of the Jacobian, and thus the eigenvalues, is given. It is likely that problems of the above type often arise in biology, and especially in morphogenesis, where growing systems are modeled.     

Exact pairing correlations for one-dimensionally trapped fermions with stochastic mean-field wave functions

The canonical thermodynamic properties of a one-dimensional system of interacting spin-1/2 fermions with an attractive zero-range pseudopotential are investigated within an exact approach. The density operator is evaluated as the statistical average of dyadics formed from a stochastic mean-field propagation of independent Slater determinants. For a harmonically trapped Fermi gas and for fermions confined in a 1D-like torus, we observe the transition to a quasi-BCS state with Cooper-like momentum correlations and an algebraic long-range order. For a few trapped fermions in a rotating torus, a dominant superfluid component with quantized circulation can be isolated.     

Exact stochastic mean-field approach to the fermionic many-body problem

We investigate a reformulation of the dynamics of interacting fermion systems in terms of a stochastic extension of time-dependent Hartree-Fock equations. From a path-integral representation of the evolution operator, we show that the exact N-body state can be interpreted as a coherent average over Slater determinants evolving in a random mean-field. The imaginary time propagation is also presented and gives a similar scheme which converges to the exact ground state. In addition, the growth of statistical errors is examined to show the stability of this stochastic formulation.     

First-principles approach to the electronic structure of strongly correlated systems: combining the GW approximation and dynamical mean-field theory

We propose a dynamical mean-field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean-field theory, which enables one to treat strong interaction effects. It avoids the conceptual problems inherent to conventional "LDA+DMFT," such as Hubbard interaction parameters and double-counting terms. We apply a simplified version of the approach to the electronic structure of nickel and find encouraging results.     

Dynamical mean-field study of the Mott transition in thin films

The correlation-driven transition from a paramagnetic metal to a paramagnetic Mott-Hubbard insulator is studied within the half-filled Hubbard model for a thin-film geometry. We consider simple-cubic films with different low-index surfaces and film thickness d ranging from d=1 (two-dimensional) up to d=8. Using the dynamical mean-field theory, the lattice (film) problem is self-consistently mapped onto a set of d single-impurity Anderson models which are indirectly coupled via the respective baths of conduction electrons. The impurity models are solved at zero temperature using the exact-diagonalization algorithm. We investigate the layer and thickness dependence of the electronic structure in the low-energy regime. Effects due to the finite film thickness are found to be the more pronounced the lower is the film-surface coordination number. For the comparatively open sc(111) geometry we find a strong layer dependence of the quasi-particle weight while it is much less pronounced for the sc(110) and the sc(100) film geometries. For a given geometry and thickness d there is a unique critical interaction strength U _c2 (d) at which all effective masses diverge and there is a unique strength U _c1 (d) where the insulating solution disappears. U _c2 (d) and U _c1 (d) gradually increase with increasing thickness eventually approaching their bulk values. A simple analytical argument explains the complete geometry and thickness dependence of U_c2. U_c1 is found to scale linearly with U_c2. Received 19 August 1998     

Dynamical correlations for vicious random walk with a wall

A one-dimensional system of nonintersecting Brownian particles is constructed as the diffusion scaling limit of Fisher's vicious random walk model. N Brownian particles start from the origin at time t=0 and undergo mutually avoiding motion until a finite time t=T. Dynamical correlation functions among the walkers are exactly evaluated in the case with a wall at the origin. Taking an asymptotic limit N→∞, we observe discontinuous transitions in the dynamical correlations. It is further shown that the vicious walk model with a wall is equivalent to a parametric random matrix model describing the crossover between the Bogoliubov–deGennes universality classes.     

Controlling multiparticle correlations with a strong laser field

The collective interaction via a surrounding thermalized electromagnetic reservoir of a two-level multiatom sample with an external applied strong coherent field is investigated. In a small sample following Dicke’s model, even at the exact resonances, very strong pumping leads to a complete transfer of the population into a particular dressed-state. This way very large Rabi frequencies are shown to modify and control the interatomic correlations in a system of spatially separated atoms of few wavelengths extend.