Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to: 1) compute a set of vectors that span the occupied subspace of the Hamiltonian; 2) reduce subspace diagonalization to just partially occupied states; and 3) obtain those states in an efficient, scalable manner via an inner Chebyshev-filter iteration. By reducing the necessary computation to just partially occupied states, and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the Discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 seconds on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 hours (of wall time).Comment: Resubmitted version (version 2

From fractionally charged solitons to Majorana bound states in a one-dimensional interacting model

We consider one-dimensional topological insulators hosting fractionally charged midgap states in the presence and absence of induced superconductivity pairing. Under the protection of a discrete symmetry, relating positive and negative energy states, the solitonic midgap states remain pinned at zero energy when superconducting correlations are induced by proximity effect. When the superconducting pairing dominates the initial insulating gap, Majorana fermion phases develop for a class of insulators. As a concrete example, we study the Creutz model with induced s-wave superconductivity and repulsive Hubbard-type interactions. For a finite wire, without interactions, the solitonic modes originating from the nonsuperconducting model survive at zero energy, revealing a fourfold-degenerate ground state. However, interactions break the aforementioned discrete symmetry and completely remove this degeneracy, thereby producing a unique ground state which ischaracterized by a topological bulk invariant with respect to the product of fermion parity and bond inversion. In contrast, the Majorana edge modes are globally robust to interactions. Moreover, the parameter range for which a topological Majorana phase is stabilized expands when increasing the repulsive Hubbard interaction. The topological phase diagram of the interacting model is obtained using a combination of mean-field theory and density matrix renormalization group techniques.Comment: 20 pages, 20 figure

The sources and nature of long-term memory in the business cycle

This paper examines the stochastic properties of aggregate macroeconomic time series from the standpoint of fractionally integrated models, focusing on the persistence of economic shocks. We develop a simple macroeconomic model that exhibits long-range dependence, a consequence of aggregation in the presence of real business cycles. We then derive the relation between properties of fractionally integrated macroeconomic time series and those of microeconomic data and discuss how fiscal policy may alter the stochastic behavior of the former. To implement these results empirically, we employ a test for fractionally integrated time series based on the Hurst-Mandelbrot rescaled range. This test, which is robust to short-term dependence, is applied to quarterly and annual real GNP to determine the sources and nature of long-term dependence in the business cycle..Business cycles ; Time-series analysis

Scaling transition for nonlinear random fields with long-range dependence

We obtain a complete description of anisotropic scaling limits and the existence of scaling transition for nonlinear functions (Appell polynomials) of stationary linear random fields on $\mathbb{Z}^2$ with moving average coefficients decaying at possibly different rate in the horizontal and vertical direction. The paper extends recent results on scaling transition for linear random fields in Puplinskait\.e and Surgailis (2016), Puplinskait\.e and Surgailis (2015)

Electronic Mach-Zehnder interferometer as a tool to probe fractional statistics

We study transport through an electronic Mach-Zehnder interferometer recently devised at the Weizmann Institute. We show that this device can be used to probe statistics of quasiparticles in the fractional quantum Hall regime. We calculate the tunneling current through the interferometer as the function of the Aharonov-Bohm flux, temperature and voltage bias, and demonstrate that its flux-dependent component is strongly sensitive to the statistics of tunneling quasiparticles. More specifically, the flux-dependent and flux-independent contributions to the current are related by a power law, the exponent being a function of the quasiparticle statistics.Comment: 22 pages; 8 figure

Biorthogonal partners and applications

Two digital filters H(z) and F(z) are said to be biorthogonal partners of each other if their cascade H(z)F(z) satisfies the Nyquist or zero-crossing property. Biorthogonal partners arise in many different contexts such as filterbank theory, exact and least squares digital interpolation, and multiresolution theory. They also play a central role in the theory of equalization, especially, fractionally spaced equalizers in digital communications. We first develop several theoretical properties of biorthogonal partners. We also develop conditions for the existence of biorthogonal partners and FIR biorthogonal pairs and establish the connections to the Riesz basis property. We then explain how these results play a role in many of the above-mentioned applications