相关论文: Interpolative Separable Density Fitting through Ce…

Vision Transformer (ViT) has achieved impressive results across various vision tasks, yet its high computational cost limits practical applications. Recent methods have aimed to reduce ViT's $O(n^2)$ complexity by pruning unimportant…

Coarse Grid Projection (CGP) methodology is used to accelerate the computations of sets of decoupled nonlinear evolutionary and linear static equations. In CGP, the linear equations are solved on a coarsened mesh compared to the nonlinear…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

Nonequispaced discrete Fourier transformation (NDFT) is widely applied in all aspects of computational science and engineering. The computational efficiency and accuracy of NDFT has always been a critical issue in hindering its…

High-throughput QR decomposition is a key operation in many advanced signal processing and communication applications. For some of these applications, using floating-point computation is becoming almost compulsory. However, there are scarce…

The paper aims at proposing an efficient and stable quasi-interpolation based method for numerically computing the Helmholtz-Hodge decomposition of a vector field. To this end, we first explicitly construct a matrix kernel in a general form…

Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…

We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in…

Detection algorithms for multiple-input multiple-output (MIMO) wireless systems based on orthogonal frequency-division multiplexing (OFDM) typically require the computation of a QR decomposition for each of the data-carrying OFDM tones. The…

We describe a new algorithm for computing the Voronoi diagram of a set of $n$ points in constant-dimensional Euclidean space. The running time of our algorithm is $O(f \log n \log \Delta)$ where $f$ is the output complexity of the Voronoi…

Meshfree methods, including the reproducing kernel particle method (RKPM), have been widely used within the computational mechanics community to model physical phenomena in materials undergoing large deformations or extreme topology…

The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…

In this paper, we propose a mixed-precision convolution unit architecture which supports different integer and floating point (FP) precisions. The proposed architecture is based on low-bit inner product units and realizes higher precision…

We propose the regularized compressed double factorization (RC-DF) method to classically compute compressed representations of molecular Hamiltonians that enable efficient simulation with noisy intermediate scale (NISQ) and error corrected…

Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…

We present KDFNet, a novel method for 6D object pose estimation from RGB images. To handle occlusion, many recent works have proposed to localize 2D keypoints through pixel-wise voting and solve a Perspective-n-Point (PnP) problem for pose…

Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…

The bulk power grid is divided into regional grids interconnected with multiple tie-lines for efficient operation. Since interconnected power grids are operated by different control centers, it is a challenging task to realize coordinated…