Related papers: Tensor-structured algorithm for reduced-order scal…

We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…

Fault tolerant quantum simulation via the phase estimation algorithm and qubitization has a T-gate count that scales proportionally to the 1-norm of the Hamiltonian, the cost of block encoding the Hamiltonian, and inversely proportionally…

Tucker decomposition is one of the most popular models for analyzing and compressing large-scale tensorial data. Existing Tucker decomposition algorithms usually rely on a single solver to compute the factor matrices and core tensor, and…

High performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively extreme-scale parallel and portable…

This work studies the combinatorial optimization problem of finding an optimal core tensor shape, also called multilinear rank, for a size-constrained Tucker decomposition. We give an algorithm with provable approximation guarantees for its…

Nonnegative Tucker decomposition (NTD) is a powerful tool for the extraction of nonnegative parts-based and physically meaningful latent components from high-dimensional tensor data while preserving the natural multilinear structure of…

Approximating higher-order tensors by the Tucker format has been applied in many fields such as psychometrics, chemometrics, signal processing, pattern classification, and so on. In this paper, we propose some new Tucker-like approximations…

Tensor computations, with matrix multiplication being the primary operation, serve as the fundamental basis for data analysis, physics, machine learning, and deep learning. As the scale and complexity of data continue to grow rapidly, the…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

We propose a novel approach for hyperspectral super-resolution, that is based on low-rank tensor approximation for a coupled low-rank multilinear (Tucker) model. We show that the correct recovery holds for a wide range of multilinear ranks.…

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…

In tensor completion tasks, the traditional low-rank tensor decomposition models suffer from the laborious model selection problem due to their high model sensitivity. In particular, for tensor ring (TR) decomposition, the number of model…

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…

Tensors or multiarray data are generalizations of matrices. Tensor clustering has become a very important research topic due to the intrinsically rich structures in real-world multiarray datasets. Subspace clustering based on vectorizing…

Tensors naturally model many real world processes which generate multi-aspect data. Such processes appear in many different research disciplines, e.g, chemometrics, computer vision, psychometrics and neuroimaging analysis. Tensor…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

Dimensionality reduction is an essential technique for multi-way large-scale data, i.e., tensor. Tensor ring (TR) decomposition has become popular due to its high representation ability and flexibility. However, the traditional TR…

We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to…