相关论文: Systematically Improvable Tensor Hypercontraction:…

Recently, Hohenstein et al[1] introduced tensor hypercontraction density fitting to decompose the rank-4 electron repulsion integral tensor as the product of five rank-2 tensors. In this paper, we use this methodology to construct an…

We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…

Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…

Markov Chain Monte Carlo (MCMC) underlies both statistical physics and combinatorial optimization, but mixes slowly near critical points and in rough landscapes. Parallel Tempering (PT) improves mixing by swapping replicas across…

Due to the explosive growth of large-scale data sets, tensors have been a vital tool to analyze and process high-dimensional data. Different from the matrix case, tensor decomposition has been defined in various formats, which can be…

We present THC: a new high-order flux-vector-splitting code for Newtonian and special-relativistic hydrodynamics designed for direct numerical simulations of turbulent flows. Our code implements a variety of different reconstruction…

We introduce tensor Interpolative Decomposition (tensor ID) for the reduction of the separation rank of Canonical Tensor Decompositions (CTDs). Tensor ID selects, for a user-defined accuracy \epsilon, a near optimal subset of terms of a CTD…

Recently, triple decomposition has attracted increasing attention for decomposing third-order tensors into three factor tensors. However, this approach is limited to third-order tensors and enforces uniformity in the lower dimensions across…

Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…

The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…

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…

We present a massive-parallel implementation of the resolution-of-identity (RI) coupled-cluster approach that includes single, double and perturbatively triple excitations, namely RI-CCSD(T), in the FHI-aims package for molecular systems. A…

In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…

The recently proposed tensor robust principal component analysis (TRPCA) methods based on tensor singular value decomposition (t-SVD) have achieved numerous successes in many fields. However, most of these methods are only applicable to…

Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

We propose a new family of high-order explicit generalized-$\alpha$ methods for hyperbolic problems with the feature of dissipation control. Our approach delivers $2k,\, \left(k \in \mathbb{N}\right)$ accuracy order in time by solving $k$…

We present a cost-reduced approach for the distinguishable cluster approximation to coupled cluster with singles, doubles and iterative triples (DC-CCSDT) based on a tensor decomposition of the triples amplitudes. The triples amplitudes and…

We make progress towards a 3D finite-element model for the magnetization of a high temperature superconductor (HTS): We suggest a method that takes into account demagnetisation effects and flux creep, while it neglects the effects…

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…