Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures

We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of calculations within the framework of the constrained random phase approximation, Wannier function representation of Coulomb matrix elements within some low energy Hilbert space and continuum medium electrostatics, which we call Wannier function continuum electrostatics (WFCE). For monolayer and bilayer graphene we reproduce full ab-initio calculations of the Coulomb matrix elements within an accuracy of $0.2$eV or better. We show that realistic Coulomb interactions in bilayer graphene can be manipulated on the eV scale by different dielectric and metallic environments. A comparison to electronic phase diagrams derived in [M. M. Scherer et al., Phys. Rev. B 85, 235408 (2012)] suggests that the electronic ground state of bilayer graphene is a layered antiferromagnet and remains surprisingly unaffected by these strong changes in the Coulomb interaction.Comment: 12 pages, 8 figure

Solving polynomial eigenvalue problems by means of the Ehrlich-Aberth method

Given the $n\times n$ matrix polynomial $P(x)=\sum_{i=0}^kP_i x^i$, we consider the associated polynomial eigenvalue problem. This problem, viewed in terms of computing the roots of the scalar polynomial $\det P(x)$, is treated in polynomial form rather than in matrix form by means of the Ehrlich-Aberth iteration. The main computational issues are discussed, namely, the choice of the starting approximations needed to start the Ehrlich-Aberth iteration, the computation of the Newton correction, the halting criterion, and the treatment of eigenvalues at infinity. We arrive at an effective implementation which provides more accurate approximations to the eigenvalues with respect to the methods based on the QZ algorithm. The case of polynomials having special structures, like palindromic, Hamiltonian, symplectic, etc., where the eigenvalues have special symmetries in the complex plane, is considered. A general way to adapt the Ehrlich-Aberth iteration to structured matrix polynomial is introduced. Numerical experiments which confirm the effectiveness of this approach are reported.Comment: Submitted to Linear Algebra App

High-Performance Solvers for Dense Hermitian Eigenproblems

We introduce a new collection of solvers - subsequently called EleMRRR - for large-scale dense Hermitian eigenproblems. EleMRRR solves various types of problems: generalized, standard, and tridiagonal eigenproblems. Among these, the last is of particular importance as it is a solver on its own right, as well as the computational kernel for the first two; we present a fast and scalable tridiagonal solver based on the Algorithm of Multiple Relatively Robust Representations - referred to as PMRRR. Like the other EleMRRR solvers, PMRRR is part of the freely available Elemental library, and is designed to fully support both message-passing (MPI) and multithreading parallelism (SMP). As a result, the solvers can equally be used in pure MPI or in hybrid MPI-SMP fashion. We conducted a thorough performance study of EleMRRR and ScaLAPACK's solvers on two supercomputers. Such a study, performed with up to 8,192 cores, provides precise guidelines to assemble the fastest solver within the ScaLAPACK framework; it also indicates that EleMRRR outperforms even the fastest solvers built from ScaLAPACK's components

On Ergodic Secrecy Capacity for Gaussian MISO Wiretap Channels

A Gaussian multiple-input single-output (MISO) wiretap channel model is considered, where there exists a transmitter equipped with multiple antennas, a legitimate receiver and an eavesdropper each equipped with a single antenna. We study the problem of finding the optimal input covariance that achieves ergodic secrecy capacity subject to a power constraint where only statistical information about the eavesdropper channel is available at the transmitter. This is a non-convex optimization problem that is in general difficult to solve. Existing results address the case in which the eavesdropper or/and legitimate channels have independent and identically distributed Gaussian entries with zero-mean and unit-variance, i.e., the channels have trivial covariances. This paper addresses the general case where eavesdropper and legitimate channels have nontrivial covariances. A set of equations describing the optimal input covariance matrix are proposed along with an algorithm to obtain the solution. Based on this framework, we show that when full information on the legitimate channel is available to the transmitter, the optimal input covariance has always rank one. We also show that when only statistical information on the legitimate channel is available to the transmitter, the legitimate channel has some general non-trivial covariance, and the eavesdropper channel has trivial covariance, the optimal input covariance has the same eigenvectors as the legitimate channel covariance. Numerical results are presented to illustrate the algorithm.Comment: 27 pages, 10 figure

A Pedagogical Intrinsic Approach to Relative Entropies as Potential Functions of Quantum Metrics: the qq-zz Family

The so-called $q$-z-\textit{R\'enyi Relative Entropies} provide a huge two-parameter family of relative entropies which includes almost all well-known examples of quantum relative entropies for suitable values of the parameters. In this paper we consider a log-regularized version of this family and use it as a family of potential functions to generate covariant $(0,2)$ symmetric tensors on the space of invertible quantum states in finite dimensions. The geometric formalism developed here allows us to obtain the explicit expressions of such tensor fields in terms of a basis of globally defined differential forms on a suitable unfolding space without the need to introduce a specific set of coordinates. To make the reader acquainted with the intrinsic formalism introduced, we first perform the computation for the qubit case, and then, we extend the computation of the metric-like tensors to a generic $n$-level system. By suitably varying the parameters $q$ and $z$, we are able to recover well-known examples of quantum metric tensors that, in our treatment, appear written in terms of globally defined geometrical objects that do not depend on the coordinates system used. In particular, we obtain a coordinate-free expression for the von Neumann-Umegaki metric, for the Bures metric and for the Wigner-Yanase metric in the arbitrary $n$-level case.Comment: 50 pages, 1 figur

Optimal network topologies: Expanders, Cages, Ramanujan graphs, Entangled networks and all that

We report on some recent developments in the search for optimal network topologies. First we review some basic concepts on spectral graph theory, including adjacency and Laplacian matrices, and paying special attention to the topological implications of having large spectral gaps. We also introduce related concepts as ``expanders'', Ramanujan, and Cage graphs. Afterwards, we discuss two different dynamical feautures of networks: synchronizability and flow of random walkers and so that they are optimized if the corresponding Laplacian matrix have a large spectral gap. From this, we show, by developing a numerical optimization algorithm that maximum synchronizability and fast random walk spreading are obtained for a particular type of extremely homogeneous regular networks, with long loops and poor modular structure, that we call entangled networks. These turn out to be related to Ramanujan and Cage graphs. We argue also that these graphs are very good finite-size approximations to Bethe lattices, and provide almost or almost optimal solutions to many other problems as, for instance, searchability in the presence of congestion or performance of neural networks. Finally, we study how these results are modified when studying dynamical processes controlled by a normalized (weighted and directed) dynamics; much more heterogeneous graphs are optimal in this case. Finally, a critical discussion of the limitations and possible extensions of this work is presented.Comment: 17 pages. 11 figures. Small corrections and a new reference. Accepted for pub. in JSTA

On pole-swapping algorithms for the eigenvalue problem

Pole-swapping algorithms, which are generalizations of the QZ algorithm for the generalized eigenvalue problem, are studied. A new modular (and therefore more flexible) convergence theory that applies to all pole-swapping algorithms is developed. A key component of all such algorithms is a procedure that swaps two adjacent eigenvalues in a triangular pencil. An improved swapping routine is developed, and its superiority over existing methods is demonstrated by a backward error analysis and numerical tests. The modularity of the new convergence theory and the generality of the pole-swapping approach shed new light on bi-directional chasing algorithms, optimally packed shifts, and bulge pencils, and allow the design of novel algorithms

Measure of decoherence in quantum error correction for solid-state quantum computing

We considered the interaction of semiconductor quantum register with noisy environment leading to various types of qubit errors. We analysed both phase and amplitude decays during the process of electron-phonon interaction. The performance of quantum error correction codes (QECC) which will be inevitably used in full scale quantum information processors was studied in realistic conditions in semiconductor nanostructures. As a hardware basis for quantum bit we chose the quantum spatial states of single electron in semiconductor coupled double quantum dot system. The modified 5- and 9-qubit quantum error correction (QEC) algorithms by Shor and DiVincenzo without error syndrome extraction were applied to quantum register. 5-qubit error correction procedures were implemented for Si charge double dot qubits in the presence of acoustic phonon environment. Chi-matrix, Choi-Jamiolkowski state and measure of decoherence techniques were used to quantify qubit fault-tolerance. Our results showed that the introduction of above quantum error correction techniques at small phonon noise levels provided quadratic improvement of output error rates. The efficiency of 5-qubits quantum error correction algorithm in semiconductor quantum information processors was demonstrated