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A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Artificial intelligence (AI) is increasingly deployed in real-time and energy-constrained environments, driving demand for hardware platforms that can deliver high performance and power efficiency. While central processing units (CPUs) and…
This paper presents a novel methodology for fast simulation and analysis of transient heat transfer. The proposed methodology is suitable for real-time applications owing to (i) establishing the solution method from the viewpoint of…
In dynamic quantum circuits, classical information from mid-circuit measurements is fed forward during circuit execution. This emerging capability of quantum computers confers numerous advantages that can enable more efficient and powerful…
Neutral atoms have emerged as a promising technology for implementing quantum computers due to their scalability and long coherence times. However, the execution frequency of neutral atom quantum computers is constrained by image processing…
We have developed a digital fast Fourier transform (FFT) spectrometer made of an analog-to-digital converter (ADC) and a field-programmable gate array (FPGA). The base instrument has independent ADC and FPGA modules, which allow us to…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Recent researches on robotics have shown significant improvement, spanning from algorithms, mechanics to hardware architectures. Robotics, including manipulators, legged robots, drones, and autonomous vehicles, are now widely applied in…
Standard Ewald sums, which calculate e.g. the electrostatic energy or the force in periodically closed systems of charged particles, can be efficiently speeded up by the use of the Fast Fourier Transformation (FFT). In this article we…
Performing large-scale, accurate quantum simulations of many-fermion systems is a central challenge in quantum science, with applications in chemistry, materials, and high-energy physics. Despite significant progress, realizing generic…
Physics-driven artificial intelligence (PD-AI) reconstruction methods have emerged as the state-of-the-art for accelerating MRI scans, enabling higher spatial and temporal resolutions. However, the high resolution of these scans generates…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
The nonlinear Fourier transform (NFT) has recently gained significant attention in fiber optic communications and other engineering fields. Although several numerical algorithms for computing the NFT have been published, the design of…
The fast Fourier transform (FFT) is a primitive kernel in numerous fields of science and engineering. OpenFFT is an open-source parallel package for 3-D FFTs, built on a communication-optimal domain decomposition method for achieving…
The superior ability of nanostructures to manipulate light has propelled extensive applications in nano-electromagnetic components and devices. Computational electromagnetics plays a critical role in characterizing and optimizing the…
We present a MATLAB-based framework for two- and three-dimensional fast Fourier transforms on multiple GPUs for large-scale numerical simulations using the pseudo-spectral Fourier method. The software implements two complementary multi-GPU…
Auxetic structures, known for their negative Poisson's ratio, exhibit effective elastic properties heavily influenced by their underlying structural geometry and base material properties. While periodic homogenization of auxetic unit cells…
The computation of electron repulsion integrals (ERIs) over Gaussian-type orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic simulations. In practical simulations, several trillions of ERIs may have to be computed…
There has been considerable research into improving Fast Fourier Transform (FFT) performance through parallelization and optimization for specialized hardware. However, even with those advancements, processing of very large files, over 1TB…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…