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A Flexible Framework for Parallel Multi-Dimensional DFTs [article]

Doru Thom Popovici, Martin D. Schatz, Franz Franchetti, Tze Meng Low
2019 arXiv   pre-print
We demonstrate the need of a versatile framework and thus a need for a family of parallel multi-dimensional DFT algorithms on the K-Computer, where we show almost linear strong scaling results for problem  ...  In this work, we present a flexible framework, built on the Redistribution Operations and Tensor Expressions (ROTE) framework, that facilitates the development of a family of parallel multi-dimensional  ...  Imamura Toshiyuki and the Advanced Institute for Computational Science at RIKEN for granting access to the K-computer.  ... 
arXiv:1904.10119v2 fatcat:tthzvrkzujd6njd4rxjfynp36q

Synergistic Approach of Ultrafast Spectroscopy and Molecular Simulations in the Characterization of Intramolecular Charge Transfer in Push-Pull Molecules

Patrizi, Cozza, Pietropaolo, Foggi, Siciliani de Cumis
2020 Molecules  
Density Functional Theory (DFT) coupled with the Time-Dependent (TD) framework can describe electronic properties and dynamics for a limited system size.  ...  The comprehensive characterization of Intramolecular Charge Transfer (ICT) stemming in push-pull molecules with a delocalized π-system of electrons is noteworthy for a bespoke design of organic materials  ...  Density Functional Theory (DFT) coupled with the Time-Dependent (TD) framework has been successfully applied to describe electronic properties and dynamics of molecules but only for a limited system size  ... 
doi:10.3390/molecules25020430 pmid:31968694 pmcid:PMC7024558 fatcat:b6apeu2jpngcpjdiqalhcmcl4a

MAP Estimators for Speech Enhancement Under Normal and Rayleigh Inverse Gaussian Distributions

Richard C. Hendriks, Rainer Martin
2007 IEEE Transactions on Audio, Speech, and Language Processing  
This paper presents a new class of estimators for speech enhancement in the discrete Fourier transform (DFT) domain, where we consider a multidimensional normal inverse Gaussian (MNIG) distribution for  ...  Index Terms-Maximum a posteriori (MAP) estimation, multidimensional normal inverse Gaussian (MNIG) distribution, speech enhancement. Richard C.  ...  Using the MNIG distribution to model the clean speech, DFT coefficients leads to a very flexible framework where the distribution can be adapted to the speech signal by estimation of the parameters, e.g  ... 
doi:10.1109/tasl.2006.889753 fatcat:zixgwohk7bc6neimlkhqnqfboe

Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations

J. Wieme, L. Vanduyfhuys, S. M. J. Rogge, M. Waroquier, V. Van Speybroeck
2016 Journal of Physical Chemistry C  
Specific terms were added for the materials at hand to describe the asymmetry of the one-dimensional vanadium-oxide chain and to account for the flexibility of the organic linkers.  ...  The force fields are used in a series of molecular dynamics simulations at fixed volumes but varying unit cell shapes.  ...  If the target is the study of stimuli-responsive MOFs, one has to construct a flexible force field, allowing the framework atoms to move, to describe the envisaged structural transformation.  ... 
doi:10.1021/acs.jpcc.6b04422 pmid:31119005 pmcid:PMC6516045 fatcat:wpjdmbyqyzfyvpjh6smoyvrvsq

3-D Sherlet Transform for Biomedical Applications

G. Guru Prasad, K. S. Chakradhar K. S. Chakradhar, Dr. T. Rama sree Dr. T. Rama sree
2011 Indian Journal Of Applied Research  
This transform can even be regarded as matrix coefficients from a group representation of a shearlet group, thereby providing an extensive mathematical framework for its theory.  ...  This allows a natural transition from the continuous setting to the digital setting and a more flexible mathematical structure.  ...  Computation of the odd-frequency DFT (OF-DFT) of the input image, using a fast Fourier transform (FFT) algorithm. 2.  ... 
doi:10.15373/2249555x/sept2013/71 fatcat:xyaoac52tjdkbd5gwudnz5xv34

PFFT: An Extension of FFTW to Massively Parallel Architectures

Michael Pippig
2013 SIAM Journal on Scientific Computing  
Similar to established transpose FFT algorithms, we propose a parallel FFT framework that is based on a combination of local FFTs, local data permutations and global data transpositions.  ...  We present a MPI based software library for computing the fast Fourier transforms on massively parallel, distributed memory architectures.  ...  We are grateful to the Jülich Supercomputing Center for providing the computational resources on Jülich BlueGene/P (JuGene) and Jülich Research on Petaflop Architectures (Ju-RoPA).  ... 
doi:10.1137/120885887 fatcat:34j6qj75ibf3vc2mippksmfpea

Bounded similarity querying for time-series data

Dina Q. Goldin, Todd D. Millstein, Ayferi Kutlu
2004 Information and Computation  
For off-line data, we provide an indexing method with a single index structure and search technique for handling all the special cases of bounded similarity querying.  ...  We then describe a framework that supports the resulting set of queries; it is based on a fingerprint method that normalizes the data and saves the normalization parameters.  ...  Note that DFT k is a complex number: DFT k = a k + b k i for some a k , b k ∈ R. Thus, F(X) is specified by a sequence of 2m + 2 real values.  ... 
doi:10.1016/j.ic.2004.07.001 fatcat:fmuyg62jdvh2jfrgg6rnzf323u

Effective Data Representation and Compression in Ground Data Systems

David A. Maluf, Peter B. Tran, David Tran
2008 IEEE Aerospace Conference. Proceedings  
Storing vast amounts of multidimensional telemetry data presents a challenge.  ...  We will present a telemetry data compression algorithm that utilizes Discrete Fourier Transforms (DFTs) along with different compression algorithms for different data types, including Lempel-Ziv-Welch  ...  Moreover, single dimensional data streams can be transformed to the frequency domain with greater computational efficiency by eliminating the need for multidimensional DFTs.  ... 
doi:10.1109/aero.2008.4526649 fatcat:j52naa6u5jdiblvir5ux3i2lxe

CoRAM++: Supporting data-structure-specific memory interfaces for FPGA computing

Gabriel Weisz, James C. Hoe
2015 2015 25th International Conference on Field Programmable Logic and Applications (FPL)  
This paper presents CoRAM++, a programming environment for FPGA computing that is based on an extensible set of data-structure-specific memory interfaces.  ...  CoRAM++ defines an appropriate applicationlevel interface for each supported data structure, and provides a specialized soft-logic implementation of the supporting datapath to memory We evaluated the effectiveness  ...  The authors thank Altera, Xilinx, and Bluespec for tools, hardware, and support. The authors thank Berkin Akin for help with the Spiral DFT kernels and permutations.  ... 
doi:10.1109/fpl.2015.7294017 dblp:conf/fpl/WeiszH15 fatcat:fmxf57biuvbstnpcf7yxogln6e

Providing Case-Based Retrieval as a Decision Support Strategy in Time Dependent Medical Domains [chapter]

Stefania Montani
2010 Studies in Computational Intelligence  
Among the others, a novel approach, which relies on Temporal Abstractions for time series dimensionality reduction, is analysed in depth, and illustrated by means of a case study in haemodialysis. I.  ...  However, adopting CBR in these applications is non trivial, since the need for describing the process dynamics impacts both on case representation and on the retrieval activity itself.  ...  The section will also introduce a framework we are developing, which relies on TA both for dimensionality reduction and for supporting multi-level abstraction and retrieval, as well as flexible query answering  ... 
doi:10.1007/978-3-642-14464-6_10 fatcat:emfsdugvpbd5vkwahz5uy75fn4

Coordinate-Space Hartree-Fock-Bogoliubov Solvers for Super fluid Fermi Systems in Large Boxes

J C Pei, G I Fann, R J Harrison, W Nazarewicz, J Hill, D Galindo, J Jia
2012 Journal of Physics, Conference Series  
The HFB-AX solver based on B-spline techniques uses a hybrid MPI and OpenMP programming model for parallel computation for distributed parallel computation, within a node multi-threaded LAPACK and BLAS  ...  In this work we present benchmark results for HFB-AX and MADNESS-HFB on ultracold trapped fermions.  ...  the Adaptable IO System (ADIOS) framework from the SDAV toolkit into HFODD, a nuclear DFT application, to manage I/O from tens of thousands of files generated during a single simulation.  ... 
doi:10.1088/1742-6596/402/1/012035 fatcat:tnuhxfnupbd5pmm4l5qszwa2yq

Energy Dissipation Channels in Reactive and Non-reactive Scattering at Surfaces [chapter]

Maite Alducin, Ricardo Díez Muiño, J. Iñaki Juaristi
2013 Dynamics of Gas-Surface Interactions  
In this chapter, we review some recent advances in the subject and will present a theoretical framework recently developed that allows to evaluate within a full dimensional dynamics the combined contribution  ...  One of the main challenges in theoretical gas-surface studies is to incorporate into the dynamics energy exchange to both lattice vibrations and electronic excitations, keeping the accuracy of a multidimensional  ...  A theoretical model has been recently introduced that, keeping the accuracy of a multidimensional ab-initio DFT-PES for the gas-particle/metal interaction, incorporates in the dynamics energy exchange  ... 
doi:10.1007/978-3-642-32955-5_15 fatcat:aakic6s4vvdzbd2tik6pi53tla

Table of Contents

2021 IEEE Journal on Selected Topics in Signal Processing  
Lathauwer 491 A Flexible Optimization Framework for Regularized Matrix-Tensor Factorizations With Linear Couplings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .  ...  Giampouras 464 Tensor Decomposition Learning for Compression of Multidimensional Signals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .  ... 
doi:10.1109/jstsp.2021.3061240 fatcat:j3uioq5xh5hdxg2uitjqeszh3m

A hybrid method for predicting the microstructure of polymers with complex architecture: Combination of single-chain simulation with density functional theory

Dapeng Cao, Tao Jiang, Jianzhong Wu
2006 Journal of Chemical Physics  
The hybrid method combines a single-chain Monte Carlo ͑MC͒ simulation for the ideal-gas part of the Helmholtz energy and a density functional theory ͑DFT͒ for the excess part that arises from nonbonded  ...  The latter consists of a modified fundamental measure theory for excluded-volume effect, the first-order thermodynamics perturbation theory for chain connectivity, and a mean-field approximation for the  ...  theory ͑DFT͒.  ... 
doi:10.1063/1.2186323 pmid:16674167 fatcat:3uwtjb45vzejtbhqpsgv7kn36a

Dynamic neural fields as a step toward cognitive neuromorphic architectures

Yulia Sandamirskaya
2014 Frontiers in Neuroscience  
Dynamic Field Theory (DFT) is an established framework for modeling embodied cognition.  ...  The basic computational element of this framework is a Dynamic Neural Field (DNF).  ...  In DFT, there are two ways to represent such multimodality of a system: multidimensional DNFs and coupled DNFs.  ... 
doi:10.3389/fnins.2013.00276 pmid:24478620 pmcid:PMC3898057 fatcat:5eapyb6t2nhpjjyknzsjia4equ
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