相关论文: Tucker tensor approach for accelerating exchange c…

We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…

We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…

Recommendation systems, social network analysis, medical imaging, and data mining often involve processing sparse high-dimensional data. Such high-dimensional data are naturally represented as tensors, and they cannot be efficiently…

As parallel computing trends towards the exascale, scientific data produced by high-fidelity simulations are growing increasingly massive. For instance, a simulation on a three-dimensional spatial grid with 512 points per dimension that…

A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses…

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)…

The Tucker decomposition expresses a given tensor as the product of a small core tensor and a set of factor matrices. Apart from providing data compression, the construction is useful in performing analysis such as principal component…

Tensor computation has emerged as a powerful mathematical tool for solving high-dimensional and/or extreme-scale problems in science and engineering. The last decade has witnessed tremendous advancement of tensor computation and its…

The Tucker tensor decomposition is a natural extension of the singular value decomposition (SVD) to multiway data. We propose to accelerate Tucker tensor decomposition algorithms by using randomization and parallelization. We present two…

Currently, the size of scientific data is growing at an unprecedented rate. Data in the form of tensors exhibit high-order, high-dimensional, and highly sparse features. Although tensor-based analysis methods are very effective, the large…

Statistical inference on large-dimensional tensor data has been extensively studied in the literature and widely used in economics, biology, machine learning, and other fields, but how to generate a structured tensor with a target…

In this work, we describe advanced numerical tools for working with multivariate functions and for the analysis of large data sets. These tools will drastically reduce the required computing time and the storage cost, and, therefore, will…

The Tucker decomposition generalizes the notion of Singular Value Decomposition (SVD) to tensors, the higher dimensional analogues of matrices. We study the problem of constructing the Tucker decomposition of sparse tensors on distributed…

The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…

Tucker decomposition is proposed to reduce the memory requirement of the far-fields in the fast multipole method (FMM)-accelerated surface integral equation simulators. It is particularly used to compress the far-fields of FMM groups, which…

In the last decades, tensors have emerged as the right tool to represent multidimensional data in a compact yet informative manner. Moreover, it is well-known that by performing low-rank factorizations of such tensors one is often able to…

We address the computational barrier of deploying advanced deep learning segmentation models in clinical settings by studying the efficacy of network compression through tensor decomposition. We propose a post-training Tucker factorization…

Tucker decomposition is one of the SOTA CNN model compression techniques. However, unlike the FLOPs reduction, we observe very limited inference time reduction with Tucker-compressed models using existing GPU software such as cuDNN. To this…

Tensor Factor Models (TFM) are appealing dimension reduction tools for high-order large-dimensional tensor time series, and have wide applications in economics, finance and medical imaging. In this paper, we propose a projection estimator…