Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory (DFT) in a discontinuous Galerkin framework. The adaptive local basis is generated on-the-fly to capture the local material physics, and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. A central issue for large-scale calculations, however, is the computation of the electron density (and subsequently, ground state properties) from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials simulations in a discontinuous Galerkin framework. We describe how the subspace filtering steps can be performed in an efficient and scalable manner using a two-dimensional parallelization scheme, thanks to the orthogonality of the DG basis set and block-sparse structure of the DG Hamiltonian matrix. The on-the-fly nature of the ALBs requires additional care in carrying out the subspace iterations. We demonstrate the parallel scalability of the DG-CheFSI approach in calculations of large-scale two-dimensional graphene sheets and bulk three-dimensional lithium-ion electrolyte systems. Employing 55,296 computational cores, the time per self-consistent field iteration for a sample of the bulk 3D electrolyte containing 8,586 atoms is 90 seconds, and the time for a graphene sheet containing 11,520 atoms is 75 seconds.Comment: Submitted to The Journal of Chemical Physic

Local ensemble transform Kalman filter, a fast non-stationary control law for adaptive optics on ELTs: theoretical aspects and first simulation results

We propose a new algorithm for an adaptive optics system control law, based on the Linear Quadratic Gaussian approach and a Kalman Filter adaptation with localizations. It allows to handle non-stationary behaviors, to obtain performance close to the optimality defined with the residual phase variance minimization criterion, and to reduce the computational burden with an intrinsically parallel implementation on the Extremely Large Telescopes (ELTs).Comment: This paper was published in Optics Express and is made available as an electronic reprint with the permission of OSA. The paper can be found at the following URL on the OSA website: http://www.opticsinfobase.org/oe/ . Systematic or multiple reproduction or distribution to multiple locations via electronic or other means is prohibited and is subject to penalties under la

Multi-Step Knowledge-Aided Iterative ESPRIT for Direction Finding

In this work, we propose a subspace-based algorithm for DOA estimation which iteratively reduces the disturbance factors of the estimated data covariance matrix and incorporates prior knowledge which is gradually obtained on line. An analysis of the MSE of the reshaped data covariance matrix is carried out along with comparisons between computational complexities of the proposed and existing algorithms. Simulations focusing on closely-spaced sources, where they are uncorrelated and correlated, illustrate the improvements achieved.Comment: 7 figures. arXiv admin note: text overlap with arXiv:1703.1052

Detection of Mines in Acoustic Images using Higher Order Spectral Features

A new pattern-recognition algorithm detects approximately 90% of the mines hidden in the Coastal Systems Station Sonar0, 1, and 3 databases of cluttered acoustic images, with about 10% false alarms. Similar to other approaches, the algorithm presented here includes processing the images with an adaptive Wiener filter (the degree of smoothing depends on the signal strength in a local neighborhood) to remove noise without destroying the structural information in the mine shapes, followed by a two-dimensional FIR filter designed to suppress noise and clutter, while enhancing the target signature. A double peak pattern is produced as the FIR filter passes over mine highlight and shadow regions. Although the location, size, and orientation of this pattern within a region of the image can vary, features derived from higher order spectra (HOS) are invariant to translation, rotation, and scaling, while capturing the spatial correlations of mine-like objects. Classification accuracy is improved by combining features based on geometrical properties of the filter output with features based on HOS. The highest accuracy is obtained by fusing classification based on bispectral features with classification based on trispectral features