相关论文: Efficiency of Generalized Regular k-point Grids

We consider a decluttering problem where multiple rigid convex polygonal objects rest in randomly placed positions and orientations on a planar surface and must be efficiently transported to a packing box using both single and multi-object…

The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…

Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…

Deep generative models can learn to generate realistic-looking images, but many of the most effective methods are adversarial and involve a saddlepoint optimization, which requires a careful balancing of training between a generator network…

Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…

The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…

Dempster-Shafer Theory (DST) generalizes Bayesian probability theory, offering useful additional information, but suffers from a high computational burden. A lot of work has been done to reduce the complexity of computations used in…

The widespread adoption of the \emph{maximum mean discrepancy} (MMD) in goodness-of-fit testing has spurred extensive research on its statistical performance. However, recent studies indicate that the inherent structure of MMD may constrain…

Large pre-trained models have demonstrated extensive applications across various fields. However, fine-tuning these models for specific downstream tasks demands significant computational resources and storage. One fine-tuning method,…

Fast and robust object grasping in clutter is a crucial component of robotics. Most current works resort to the whole observed point cloud for 6-Dof grasp generation, ignoring the guidance information excavated from global semantics, thus…

Multi-target tracking (MTT) serves as a cornerstone technology in information fusion, yet faces significant challenges in robustness and efficiency when dealing with model uncertainties, clutter interference, and target interactions.…

Deep reinforcement learning (DRL) has shown remarkable success in sequential decision-making problems but suffers from a long training time to obtain such good performance. Many parallel and distributed DRL training approaches have been…

Kernel smoothing is a widely used nonparametric method in modern statistical analysis. The problem of efficiently conducting kernel smoothing for a massive dataset on a distributed system is a problem of great importance. In this work, we…

The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…

The Discrete Gabor Transform (DGT) is the most commonly used transform for signal analysis and synthesis using a linear frequency scale. It turns out that the involved operators are rich in structure if one samples the discrete phase space…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Standard Gaussian Process (GP) regression, a powerful machine learning tool, is computationally expensive when it is applied to large datasets, and potentially inaccurate when data points are sparsely distributed in a high-dimensional…

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

Grid space partitioning is a technique to speed up queries to graphics databases. We present a parallel grid construction algorithm which can efficiently construct a structured grid on GPU hardware. Our approach is substantially faster than…