Related papers: Fast exchange with Gaussian basis set using robust…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
To allow for tractable probabilistic inference with respect to domain sizes, lifted probabilistic inference exploits symmetries in probabilistic graphical models. However, checking whether two factors encode equivalent semantics and hence…
Nonlinearities in the gravitational evolution, galaxy bias, and redshift-space distortion drive the observed galaxy density fields away from the initial near-Gaussian states. Exploiting such a non-Gaussian galaxy density field requires…
The work reported in this article presents a high-order, stable, and efficient Gegenbauer pseudospectral method to solve numerically a wide variety of mathematical models. The proposed numerical scheme exploits the stability and the…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…
The work aims to improve the existing fast load shedding algorithm for industrial power system to increase performance, reliability, and scalability for future expansions. The paper illustrates the development of a scalable algorithm to…
We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models.…
The Fast Fourier Transform (FFT) is the most efficiently known way to compute the Discrete Fourier Transform (DFT) of an arbitrary n-length signal, and has a computational complexity of O(n log n). If the DFT X of the signal x has only k…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Recent progress in quantum computing is paving the way for the realization of early fault-tolerant quantum computers. To maximize the utility of these devices, it is important to develop quantum algorithms that match their capabilities and…
A non-iterative method for the construction of the Short-Time Fourier Transform (STFT) phase from the magnitude is presented. The method is based on the direct relationship between the partial derivatives of the phase and the logarithm of…
Gaussian Processes are widely used for regression tasks. A known limitation in the application of Gaussian Processes to regression tasks is that the computation of the solution requires performing a matrix inversion. The solution also…
We present a novel algorithm, named the 2D-FFAST, to compute a sparse 2D-Discrete Fourier Transform (2D-DFT) featuring both low sample complexity and low computational complexity. The proposed algorithm is based on mixed concepts from…
We develop the uniform sparse Fast Fourier Transform (usFFT), an efficient, non-intrusive, adaptive algorithm for the solution of elliptic partial differential equations with random coefficients. The algorithm is an adaption of the sparse…
Modern processors deliver higher throughput for lower-precision arithmetic than for higher-precision arithmetic. For matrix multiplication, the Ozaki scheme exploits this performance gap by splitting the inputs into lower-precision…
The state-of-the-art automotive radars employ multidimensional discrete Fourier transforms (DFT) in order to estimate various target parameters. The DFT is implemented using the fast Fourier transform (FFT), at sample and computational…
Computing the Sparse Fast Fourier Transform(sFFT) of a K-sparse signal of size N has emerged as a critical topic for a long time. The sFFT algorithms decrease the runtime and sampling complexity by taking advantage of the signal inherent…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
The discrete prolate spheroidal sequences (DPSS's) provide an efficient representation for discrete signals that are perfectly timelimited and nearly bandlimited. Due to the high computational complexity of projecting onto the DPSS basis -…
This paper introduces a fast algorithm, applicable throughout the electromagnetic spectrum, for the numerical solution of problems of scattering by periodic surfaces in two-dimensional space. The proposed algorithm remains highly accurate…