A Convergent Method for Calculating the Properties of Many Interacting Electrons

A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies induced by a given localized operator, the operator on which the transitions are projected. It is shown that the transition contributing to the PDoT at each energy is the one which disturbs the system least, and so, by projecting on appropriate operators, the binding energies of equilibrium electronic states and the energies of their elementary excitations can be calculated. The PDoT may be expanded as a continued fraction by the recursion method, and as in other cases the continued fraction converges exponentially with the number of arithmetic operations, independent of the size of the system, in contrast to other numerical methods for which the number of operations increases with system size to maintain a given accuracy. These properties are illustrated with a calculation of the binding energies and zone-boundary spin- wave energies for an infinite spin-1/2 Heisenberg chain, which is compared with analytic results for this system and extrapolations from finite rings of spins.Comment: 30 pages, 4 figures, corrected pd

Phase Diagram for Anderson Disorder: beyond Single-Parameter Scaling

The Anderson model for independent electrons in a disordered potential is transformed analytically and exactly to a basis of random extended states leading to a variant of augmented space. In addition to the widely-accepted phase diagrams in all physical dimensions, a plethora of additional, weaker Anderson transitions are found, characterized by the long-distance behavior of states. Critical disorders are found for Anderson transitions at which the asymptotically dominant sector of augmented space changes for all states at the same disorder. At fixed disorder, critical energies are also found at which the localization properties of states are singular. Under the approximation of single-parameter scaling, this phase diagram reduces to the widely-accepted one in 1, 2 and 3 dimensions. In two dimensions, in addition to the Anderson transition at infinitesimal disorder, there is a transition between two localized states, characterized by a change in the nature of wave function decay.Comment: 51 pages including 4 figures, revised 30 November 200

Investigation of a lattice Boltzmann model with a variable speed of sound

A lattice Boltzmann model is considered in which the speed of sound can be varied independently of the other parameters. The range over which the speed of sound can be varied is investigated and good agreement is found between simulations and theory. The onset of nonlinear effects due to variations in the speed of sound is also investigated and good agreement is again found with theory. It is also shown that the fluid viscosity is not altered by changing the speed of sound

On the Absence of Spurious Eigenstates in an Iterative Algorithm Proposed By Waxman

We discuss a remarkable property of an iterative algorithm for eigenvalue problems recently advanced by Waxman that constitutes a clear advantage over other iterative procedures. In quantum mechanics, as well as in other fields, it is often necessary to deal with operators exhibiting both a continuum and a discrete spectrum. For this kind of operators, the problem of identifying spurious eigenpairs which appear in iterative algorithms like the Lanczos algorithm does not occur in the algorithm proposed by Waxman

Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.Comment: 7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japa

Method of studying the Bogoliubov-de Gennes equations for the superconducting vortex lattice state

In this paper, we present a method to construct the eigenspace of the normal-state electrons moving in a 2D square lattice in presence of a perpendicular uniform magnetic field which imposes (quasi)-periodic boundary conditions for the wave functions in the magnetic unit cell. An exact unitary transformations are put forward to correlate the discrete eigenvectors of the 2D electrons with those of the Harper's equation. The cyclic-tridiagonal matrix associated with the Harper's equation is then tridiagonalized by another unitary transformation. The obtained eigenbasis is utilized to expand the Bogoliubov-de Gennes equations for the superconducting vortex lattice state, which showing the merit of our method in studying the large-sized system. To test our method, we have applied our results to study the vortex lattice state of an s-wave superconductor.Comment: 8 pages; 3 figure

Analytical calculation of the Green's function and Drude weight for a correlated fermion-boson system

In classical Drude theory the conductivity is determined by the mass of the propagating particles and the mean free path between two scattering events. For a quantum particle this simple picture of diffusive transport loses relevance if strong correlations dominate the particle motion. We study a situation where the propagation of a fermionic particle is possible only through creation and annihilation of local bosonic excitations. This correlated quantum transport process is outside the Drude picture, since one cannot distinguish between free propagation and intermittent scattering. The characterization of transport is possible using the Drude weight obtained from the f-sum rule, although its interpretation in terms of free mass and mean free path breaks down. For the situation studied we calculate the Green's function and Drude weight using a Green's functions expansion technique, and discuss their physical meaning.Comment: final version, minor correction

Analytic Trajectories for Mobility Edges in the Anderson Model

A basis of Bloch waves, distorted locally by the random potential, is introduced for electrons in the Anderson model. Matrix elements of the Hamiltonian between these distorted waves are averages over infinite numbers of independent site-energies, and so take definite values rather than distributions of values. The transformed Hamiltonian is ordered, and may be interpreted as an itinerant electron interacting with a spin on each site. In this new basis, the distinction between extended and localized states is clear, and edges of the bands of extended states, the mobility edges, are calculated as a function of disorder. In two dimensions these edges have been found in both analytic and numerical applications of tridiagonalization, but they have not been found in analytic approaches based on perturbation theory, or the single-parameter scaling hypothesis; nor have they been detected in numerical approaches based on scaling or critical distributions of level spacing. In both two and three dimensions the mobility edges in this work are found to separate with increasing disorder for all disorders, in contrast with the results of calculation using numerical scaling for three dimensions. The analytic trajectories are compared with recent results of numerical tridiagonalization on samples of over 10^9 sites. This representation of the Anderson model as an ordered interacting system implies that in addition to transitions at mobility edges, the Anderson model contains weaker transitions characterized by critical disorders where the band of extended states decouples from individual sites; and that singularities in the distribution of site energies, rather than its second moment, determine localization properties of the Anderson model.Comment: 32 pages, 2 figure

Vibrational properties of phonons in random binary alloys: An augmented space recursive technique in the k-representation

We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons in random binary alloys.We propose the augmented space recursion (ASR) as a computationally fast and accurate technique which will incorporate configuration fluctuations over a large local environment. We apply the formalism to $Ni_{55}Pd_{45}$, Ni_{88}Cr_12} and $Ni_{50}Pt_{50}$ alloys which is not a random choice. Numerical results on spectral functions, coherent structure factors, dispersion curves and disordered induced FWHM's are presented. Finally the results are compared with the recent itinerant coherent potential approximation (ICPA) and also with experiments.Comment: 20 pages, LaTeX, 23 figure

Numerical study of the frustrated ferromagnetic spin-1/2 chain

The ground state phase diagram of the frustrated ferromagnetic spin-1/2 chain is investigated using the exact diagonalization technique. It is shown that there is a jump in the spontaneous magnetization and the ground state of the system undergos to a phase transition from a ferromagnetic phase to a phase with dimer ordering between next-nearest-neighbor spins. Near the quantum transition point, the critical behavior of the ground state energy is analyzed numerically. Using a practical finite-size scaling approach, the critical exponent of the ground state energy is computed. Our numerical results are in good agreement with the results obtained by other theoretical approaches.Comment: 6 pages, 5 figure