Related papers: Real-space density functional theory on graphical …
Scene Graph Generation (SGG) aims to extract a detailed graph structure from an image, a representation that holds significant promise as a robust intermediate step for complex downstream tasks like reasoning for embodied agents. However,…
Machine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the impact of computational simulations on…
The nonuniform fast Fourier transform (NUFFT) enables spectral methods for problems with irregularly spaced samples, with applications in medical imaging, molecular dynamics, and kinetic plasma simulations. Existing implementations are…
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…
We present the results of gravitational direct $N$-body simulations using the commercial graphics processing units (GPU) NVIDIA Quadro FX1400 and GeForce 8800GTX, and compare the results with GRAPE-6Af special purpose hardware. The force…
While it is well-known and acknowledged that the performance of graph algorithms is heavily dependent on the input data, there has been surprisingly little research to quantify and predict the impact the graph structure has on performance.…
The future of computation is the Graphical Processing Unit, i.e. the GPU. The promise that the graphics cards have shown in the field of image processing and accelerated rendering of 3D scenes, and the computational capability that these…
Representing and rendering dynamic scenes has been an important but challenging task. Especially, to accurately model complex motions, high efficiency is usually hard to guarantee. To achieve real-time dynamic scene rendering while also…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
Subgraph matching has garnered increasing attention for its diverse real-world applications. Given the dynamic nature of real-world graphs, addressing evolving scenarios without incurring prohibitive overheads has been a focus of research.…
We describe the use of Graphics Processing Units (GPUs) for speeding up the code NBODY6 which is widely used for direct $N$-body simulations. Over the years, the $N^2$ nature of the direct force calculation has proved a barrier for…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
We present a case-study on the utility of graphics cards to perform massively parallel simulation of advanced Monte Carlo methods. Graphics cards, containing multiple Graphics Processing Units (GPUs), are self-contained parallel…
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized molecular geometries and electronic properties of small organic…