Related papers: Open-shell Tensor Hypercontraction
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
A simple systematic rule, inspired by high-temperature series expansion (HTSE) results, is proposed for optimizing the expression for thermodynamic observables of ferromagnets exhibiting critical behavior at $\Tc$. This ``extended scaling''…
We investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the propagation of error in the approximation of…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
The emergence of second-generation high temperature superconducting tapes has favored the development of large-scale superconductor systems. The mathematical models capable of estimating electromagnetic quantities in superconductors have…
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
In this article, we propose a MUSCL-Hancock-type second-order scheme for the discretization of a general class of non-local conservation laws and present its convergence analysis. The main difficulty in designing a MUSCL-Hancock-type scheme…
The plasmon excitations in proposed single- and double-component helical liquid (HL) models are investigated within the random-phase approximation, by calculating the density-density, spin-density and spin-spin waves. The effect due to…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
Tensor Train~(TT) decomposition is widely used in the machine learning and quantum physics communities as a popular tool to efficiently compress high-dimensional tensor data. In this paper, we propose an efficient algorithm to accelerate…
Spectral clustering and co-clustering are well-known techniques in data analysis, and recent work has extended spectral clustering to square, symmetric tensors and hypermatrices derived from a network. We develop a new tensor spectral…
The stochastic resolution of identity (sRI) approximation significantly reduces the computational scaling of CC2 from O(N^5) to O(N^3), where N is a measure of system size. However, the inherent stochastic noise, while controllable, can…
We propose a sampling-based method for computing the tensor ring (TR) decomposition of a data tensor. The method uses leverage score sampled alternating least squares to fit the TR cores in an iterative fashion. By taking advantage of the…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
Canonical Polyadic (CP) tensor decomposition is a fundamental technique for analyzing high-dimensional tensor data. While the Alternating Least Squares (ALS) algorithm is widely used for computing CP decomposition due to its simplicity and…
Light hypernuclei with an $\alpha$ cluster substructure of the core nucleus are studied using an accurate cluster approach (the Hyper-THSR wave function) in combination with a density-dependent $\Lambda$ hyperon-nuclear interaction derived…