Augmented space recursion for partially disordered systems

Off-stoichiometric alloys exhibit partial disorder, in the sense that only some of the sublattices of the stoichiometric ordered alloy become disordered. This paper puts forward a generalization of the augmented space recursion (ASR) (introduced earlier by one of us (Mookerjee et al 1997(*))) for systems with many atoms per unit cell. In order to justify the convergence properties of ASR we have studied the convergence of various moments of local density of states and other physical quantities like Fermi energy and band energy. We have also looked at the convergence of the magnetic moment of Ni, which is very sensitive to numerical approximations towards the k-space value 0.6 $\mu_{B}$ with the number of recursion steps prior to termination.Comment: Latex 2e, 21 Pages, 13 Figures, iopb style file attache

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

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

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

Unusual localisation effects in quantum percolation

We present a detailed study of the quantum site percolation problem on simple cubic lattices, thereby focussing on the statistics of the local density of states and the spatial structure of the single particle wavefunctions. Using the Kernel Polynomial Method we refine previous studies of the metal-insulator transition and demonstrate the non-monotonic energy dependence of the quantum percolation threshold. Remarkably, the data indicates a ``fragmentation'' of the spectrum into extended and localised states. In addition, the observation of a chequerboard-like structure of the wavefunctions at the band centre can be interpreted as anomalous localisation.Comment: 5 pages, 7 figure

Local Phonon Density of States in an Elastic Substrate

The local, eigenfunction-weighted acoustic phonon density of states (DOS) tensor is calculated for a model substrate consisting of a semi-infinite isotropic elastic continuum with a stress-free surface. On the surface, the local DOS is proportional to the square of the frequency, as for the three-dimensional Debye model, but with a constant of proportionality that is considerably enhanced compared to the Debye value, a consequence of the Rayleigh surface modes. The local DOS tensor at the surface is also anisotropic, as expected. Inside the substrate the local DOS is both spatially anisotropic and non-quadratic in frequency. However, at large depths, the local DOS approaches the isotropic Debye value. The results are applied to a Si substrate.Comment: 7 pages, 2 figures, RevTe

Assessment of the GW Approximation using Hubbard Chains

We investigate the performance of the GW approximation by comparison to exact results for small model systems. The role of the chemical potentials in Dyson's equation as well as the consequences of numerical resonance broadening are examined, and we show how a proper treatment can improve computational implementations of many-body perturbation theory in general. GW and exchange-only calculations are performed over a wide range of fractional band fillings and correlation strengths. We thus identify the physical situations where these schemes are applicable

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

Echolocation by Quasiparticles

It is shown that the local density of states (LDOS), measured in an Scanning Tunneling Microscopy (STM) experiment, at a single tip position contains oscillations as a function of Energy, due to quasiparticle interference, which is related to the positions of nearby scatterers. We propose a method of STM data analysis based on this idea, which can be used to locate the scatterers. In the case of a superconductor, the method can potentially distinguish the nature of the scattering by a particular impurity.Comment: 4+ page

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