Related papers: Open-shell Tensor Hypercontraction
Solving linear regression problems based on the total least-squares (TLS) criterion has well-documented merits in various applications, where perturbations appear both in the data vector as well as in the regression matrix. However,…
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…
This paper explores the problem of clustering ensemble, which aims to combine multiple base clusterings to produce better performance than that of the individual one. The existing clustering ensemble methods generally construct a…
In this study, we establish a hybrid high-order smoothed particle hydrodynamics (SPH) framework (MLS-TENO-SPH) for compressible flows with discontinuities, which is able to achieve genuine high-order convergence in smooth regions and also…
Path-integral techniques are a powerful tool used in open quantum systems to provide an exact solution for the non-Markovian dynamics. However, the exponential scaling of the tensor size with quantum memory length of these techniques limits…
We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we use the single-reference coupled cluster and the multi-reference Fock Space…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
Compressive sensing (CS) has triggered enormous research activity since its first appearance. CS exploits the signal's sparsity or compressibility in a particular domain and integrates data compression and acquisition, thus allowing exact…
We study the convergence of the Regularized Alternating Least-Squares algorithm for tensor decompositions. As a main result, we have shown that given the existence of critical points of the Alternating Least-Squares method, the limit points…
Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accuracy. In this paper, we present a novel…
The simulation of large-scale high-temperature superconducting (HTS) magnets is a computational challenge due to the multiple spatial scales involved, from the magnet to the detailed turn-to-turn geometry. To reduce the computational cost…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…
The aim of this work is to present an overview of the derivation of the effective shell-model Hamiltonian and decay operators within many-body perturbation theory, and to show the results of selected shell-model studies based on their…
We present the first deterministic, finite-step algorithm for exact tensor ring (TR) decomposition, addressing an open question about the existence of such procedures. Our method leverages blockwise simultaneous diagonalization to recover…
A third-order weighted essentially non-oscillatory compact least-squares scheme is developed for the finite volume method on structured curvilinear non-uniform grids. The proposed scheme features compact least-squares reconstruction with…
We develop a recursive perturbative expansion for the time-convolutionless (TCL) generator of an open quantum system in a generalized Lindblad form. This formulation provides a systematic approach to derive the generator at arbitrary order…
Large tensors are frequently encountered in various fields such as computer vision, scientific simulations, sensor networks, and data mining. However, these tensors are often too large for convenient processing, transfer, or storage.…
Tensor train (TT) decomposition provides a space-efficient representation for higher-order tensors. Despite its advantage, we face two crucial limitations when we apply the TT decomposition to machine learning problems: the lack of…