Related papers: TTDFT: A GPU accelerated Tucker tensor DFT code fo…

The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…

In this letter, we propose a turbo compressed sensing algorithm with partial discrete Fourier transform (DFT) sensing matrices. Interestingly, the state evolution of the proposed algorithm is shown to be consistent with that derived using…

The Tensor-Train (TT) format is a highly compact low-rank representation for high-dimensional tensors. TT is particularly useful when representing approximations to the solutions of certain types of parametrized partial differential…

We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…

In this paper, we propose TensorFHE, an FHE acceleration solution based on GPGPU for real applications on encrypted data. TensorFHE utilizes Tensor Core Units (TCUs) to boost the computation of Number Theoretic Transform (NTT), which is the…

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

Tensor networks have been successfully applied in simulation of quantum physical systems for decades. Recently, they have also been employed in classical simulation of quantum computing, in particular, random quantum circuits. This paper…

We optimize matrix-product state-based algorithms for simulating quantum circuits with finite fidelity, specifically the time-evolving block decimation (TEBD) and the density-matrix renormalization group (DMRG) algorithms, by exploiting the…

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…

Our goal is compression of massive-scale grid-structured data, such as the multi-terabyte output of a high-fidelity computational simulation. For such data sets, we have developed a new software package called TuckerMPI, a parallel C++/MPI…

In this paper, we focus on the fixed TT-rank and precision problems of finding an approximation of the tensor train (TT) decomposition of a tensor. Note that the TT-SVD and TT-cross are two well-known algorithms for these two problems.…

In recent years, the application of tensors has become more widespread in fields that involve data analytics and numerical computation. Due to the explosive growth of data, low-rank tensor decompositions have become a powerful tool to…

High-Order, High-Dimension, and Sparse Tensor (HOHDST) data originates from real industrial applications, i.e., social networks, recommender systems, bio-information, and traffic information. Sparse Tensor Decomposition (STD) can project…

We present FlowPM, a Particle-Mesh (PM) cosmological N-body code implemented in Mesh-TensorFlow for GPU-accelerated, distributed, and differentiable simulations. We implement and validate the accuracy of a novel multi-grid scheme based on…

We present an efficient and scalable algorithm for performing matrix-vector multiplications ("matvecs") for block Toeplitz matrices. Such matrices, which are shift-invariant with respect to their blocks, arise in the context of solving…