Related papers: Efficient Ab-Initio Molecular Dynamic Simulations …
This research introduces an FPGA-based hardware accelerator to optimize the Singular Value Decomposition (SVD) and Fast Fourier transform (FFT) operations in AI models. The proposed design aims to improve processing speed and reduce…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
One of the most efficient ways to produce unconditional simulations is with the kernel convolution using fast Fourier transform (FFT) [1]. However, when data is located on a surface, this approach is not efficient because data needs to be…
Edge devices are being deployed at increasing volumes to sense and act on information from the physical world. The discrete Fourier transform (DFT) is often necessary to make this sensed data suitable for further processing -- such as by…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
General-purpose multiprocessors (as, in our case, Intel IvyBridge and Intel Haswell) increasingly add GPU computing power to the former multicore architectures. When used for embedded applications (for us, Synthetic aperture radar) with…
Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations…
In the field of High Performance Computing, communications among processes represent a typical bottleneck for massively parallel scientific applications. Object of this research is the development of a network interface card with specific…
The Fast Fourier Transform (FFT) is one of the most widely used algorithms in high performance computing, with critical applications in spectral analysis for both signal processing and the numerical solution of partial differential…
Fast Fourier transform (FFT) of large number of samples requires huge hardware resources of field programmable gate arrays (FPGA), which needs more area and power. In this paper, we present an area efficient architecture of FFT processor…
Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…
Fast Fourier Transforms (FFT) are widely used to reduce memory and computational costs in deep learning. However, existing implementations, including standard FFT and real FFT (rFFT), cannot achieve true in-place computation. In particular,…
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…
Fourier transform methods are used to analyze functions and data sets to provide frequencies, amplitudes, and phases of underlying oscillatory components. Fast Fourier transform (FFT) methods offer speed advantages over evaluation of…
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Generalized Gradient Approximation (GGA). AIMD simulations…
The fast Fourier transform, FFT, is a useful and prevalent algorithm in signal processing. It characterizes the spectral components of a signal, or is used in combination with other operations to perform more complex computations such as…
Real-time simulation enables the understanding of system operating conditions by evaluating simulation models of physical components running synchronized at the real-time wall clock. Leveraging the real-time measurements of comprehensive…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Pseudo-spectral method is one of the most accurate techniques for simulating turbulent flows. Fast Fourier transform (FFT) is an integral part of this method. In this paper, we present a new procedure to compute FFT in which we save…