Composite Cyclotomic Fourier Transforms with Reduced Complexities

Discrete Fourier transforms~(DFTs) over finite fields have widespread applications in digital communication and storage systems. Hence, reducing the computational complexities of DFTs is of great significance. Recently proposed cyclotomic fast Fourier transforms (CFFTs) are promising due to their low multiplicative complexities. Unfortunately, there are two issues with CFFTs: (1) they rely on efficient short cyclic convolution algorithms, which has not been investigated thoroughly yet, and (2) they have very high additive complexities when directly implemented. In this paper, we address both issues. One of the main contributions of this paper is efficient bilinear 11-point cyclic convolution algorithms, which allow us to construct CFFTs over GF$(2^{11})$. The other main contribution of this paper is that we propose composite cyclotomic Fourier transforms (CCFTs). In comparison to previously proposed fast Fourier transforms, our CCFTs achieve lower overall complexities for moderate to long lengths, and the improvement significantly increases as the length grows. Our 2047-point and 4095-point CCFTs are also first efficient DFTs of such lengths to the best of our knowledge. Finally, our CCFTs are also advantageous for hardware implementations due to their regular and modular structure.Comment: submitted to IEEE trans on Signal Processin

Signal Flow Graph Approach to Efficient DST I-IV Algorithms

In this paper, fast and efficient discrete sine transformation (DST) algorithms are presented based on the factorization of sparse, scaled orthogonal, rotation, rotation-reflection, and butterfly matrices. These algorithms are completely recursive and solely based on DST I-IV. The presented algorithms have low arithmetic cost compared to the known fast DST algorithms. Furthermore, the language of signal flow graph representation of digital structures is used to describe these efficient and recursive DST algorithms having $(n-1)$ points signal flow graph for DST-I and $n$ points signal flow graphs for DST II-IV

Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials

The discovery of new multicomponent inorganic compounds can provide direct solutions to many scientific and engineering challenges, yet the vast size of the uncharted material space dwarfs current synthesis throughput. While the computational crystal structure prediction is expected to mitigate this frustration, the NP-hardness and steep costs of density functional theory (DFT) calculations prohibit material exploration at scale. Herein, we introduce SPINNER, a highly efficient and reliable structure-prediction framework based on exhaustive random searches and evolutionary algorithms, which is completely free from empiricism. Empowered by accurate neural network potentials, the program can navigate the configuration space faster than DFT by more than 10$^{2}$-fold. In blind tests on 60 ternary compositions diversely selected from the experimental database, SPINNER successfully identifies experimental (or theoretically more stable) phases for ~80% of materials within 5000 generations, entailing up to half a million structure evaluations for each composition. When benchmarked against previous data mining or DFT-based evolutionary predictions, SPINNER identifies more stable phases in the majority of cases. By developing a reliable and fast structure-prediction framework, this work opens the door to large-scale, unbounded computational exploration of undiscovered inorganic crystals.Comment: 3 figure

JDFTx: software for joint density-functional theory

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs. This code hosts the development of joint density-functional theory (JDFT) that combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.Comment: 9 pages, 3 figures, 2 code listing

De Novo Assembly of Nucleotide Sequences in a Compressed Feature Space

Sequencing technologies allow for an in-depth analysis of biological species but the size of the generated datasets introduce a number of analytical challenges. Recently, we demonstrated the application of numerical sequence representations and data transformations for the alignment of short reads to a reference genome. Here, we expand out approach for de novo assembly of short reads. Our results demonstrate that highly compressed data can encapsulate the signal suffi- ciently to accurately assemble reads to big contigs or complete genomes

Quantum Fourier transform revisited

The fast Fourier transform (FFT) is one of the most successful numerical algorithms of the 20th century and has found numerous applications in many branches of computational science and engineering. The FFT algorithm can be derived from a particular matrix decomposition of the discrete Fourier transform (DFT) matrix. In this paper, we show that the quantum Fourier transform (QFT) can be derived by further decomposing the diagonal factors of the FFT matrix decomposition into products of matrices with Kronecker product structure. We analyze the implication of this Kronecker product structure on the discrete Fourier transform of rank-1 tensors on a classical computer. We also explain why such a structure can take advantage of an important quantum computer feature that enables the QFT algorithm to attain an exponential speedup on a quantum computer over the FFT algorithm on a classical computer. Further, the connection between the matrix decomposition of the DFT matrix and a quantum circuit is made. We also discuss a natural extension of a radix-2 QFT decomposition to a radix-d QFT decomposition. No prior knowledge of quantum computing is required to understand what is presented in this paper. Yet, we believe this paper may help readers to gain some rudimentary understanding of the nature of quantum computing from a matrix computation point of view