相关论文: Interpolative Separable Density Fitting through Ce…

We present an efficient way to solve the Bethe-Salpeter equation (BSE), a model for the computation of absorption spectra in molecules and solids that includes electron-hole excitations. Standard approaches to construct and diagonalize the…

We investigate the use of interpolative separable density fitting (ISDF) as a means to reduce the memory bottleneck in auxiliary field quantum Monte Carlo (AFQMC) simulations of real materials in Gaussian basis sets. We find that ISDF can…

This paper presents a new approach to obtaining nearly complete coverage paths (CP) with low overlapping on 3D general surfaces using mesh models. The CP is obtained by segmenting the mesh model into a given number of clusters using…

A new approach for simulating flows over complex geometries is developed by introducing an accurate virtual interpolation point scheme as well as a virtual local stencil approach. The present method is based on the concept of point…

Photon counting detectors (PCDs) offer promising advancements in computed tomography (CT) imaging by enabling the quantification and 3D imaging of contrast agents and tissue types through multi-energy projections. However, the accuracy of…

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)…

While Marching Cubes (MC) and Marching Tetrahedra (MTet) are widely adopted in 3D reconstruction pipelines due to their simplicity and efficiency, their differentiable variants remain suboptimal for mesh extraction. This often limits the…

In data analysis, there continues to be a need for interpretable dimensionality reduction methods whereby instrinic meaning associated with the data is retained in the reduced space. Standard approaches such as Principal Component Analysis…

Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…

Currently, grid and glass methods are the two most popular choices to generate uniform particle distributions (i.e., pre-initial conditions) for cosmological $N$-body simulations. In this article, we introduce an alternative method called…

The paper is concerned with classic kernel interpolation methods, in addition to approximation methods that are augmented by gradient measurements. To apply kernel interpolation using radial basis functions (RBFs) in a stable way, we…

The accurate robust and efficient transfer of the deformation gradient tensor between meshes of different resolution is crucial in cardiac electromechanics simulations. We present a novel method that combines rescaled localized Radial Basis…

In this paper, we address the well-known challenge in the numerical solution of time-fractional partial differential equations (TFPDEs), namely, that the dependence on all previous time levels leads to storage requirements that grow…

Since the Voronoi diagram appears in many applications, the topic of improving its computational efficiency remains attractive. We propose a novel yet efficient method to compute Voronoi diagrams bounded by a given domain, i.e., the clipped…

Low-lying excited states for indeno[1,2-b]fluorene homo dimers with or without benzene spacers are calculated using the Density Matrix Renormalization group (DMRG) approach within Pariser-Parr-Pople (PPP) model Hamiltonian. DMRG…

Inverted file and asymmetric distance computation (IVFADC) have been successfully applied to approximate nearest neighbor search and subsequently maximum inner product search. In such a framework, vector quantization is used for coarse…

We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…

With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…

We develop a new Lagrangian material particle -- dynamical domain decomposition method (MPD^3) for large scale parallel molecular dynamics (MD) simulation of nonstationary heterogeneous systems on a heterogeneous computing net. MPD^3 is…

Intrinsic Delaunay triangulation (IDT) is a fundamental data structure in computational geometry and computer graphics. However, except for some theoretical results, such as existence and uniqueness, little progress has been made towards…