Related papers: Open-shell Tensor Hypercontraction
The (efficient and parsimonious) decomposition of higher-order tensors is a fundamental problem with numerous applications in a variety of fields. Several methods have been proposed in the literature to that end, with the Tucker and PARAFAC…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
We propose a covariant orbital-spin ($LS$) decomposed amplitude for the partial wave analysis using the massive spinor-helicity formalism. First we review the traditional-$LS$ method in the little group space and the Zemach tensor method in…
In this paper, we construct a parameter estimation framework for robust low-rank tensor regression based on a truncation method and Huber loss, specifically focusing on models with random noise having only finite second-order moments.…
A multi-channel algebraic scattering (MCAS) method has been used to solve coupled sets of Lippmann-Schwinger equations for the $\alpha$+${}^6$He cluster system, so finding a model spectrum for ${}^{10}$Be to more than 10 MeV excitation.…
Lightweight Temporal Compression (LTC) is among the lossy stream compression methods that provide the highest compression rate for the lowest CPU and memory consumption. As such, it is well suited to compress data streams in…
Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states…
The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce…
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…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for ground-state calculations. In principle, this scheme can…
We propose a thick-restart block Lanczos method, which is an extension of the thick-restart Lanczos method with the block algorithm, as an eigensolver of the large-scale shell-model calculations. This method has two advantages over the…
The generator coordinate method of a microscopic cluster model is developed to treat the resonance and scattering of nuclear clusters with complex scaling. We consistently derive the formulation of the complex scaling for the microscopic…
Atomistic machine learning focuses on the creation of models which obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of these schemes, translation and rotation…
For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened interactions. We employ the resulting term in a fully…
High-order clustering aims to identify heterogeneous substructures in multiway datasets that arise commonly in neuroimaging, genomics, social network studies, etc. The non-convex and discontinuous nature of this problem pose significant…
We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We propose herein an extension of truncated spectrum methodologies (TSMs), a non-perturbative numerical approach able to elucidate the low energy properties of quantum field theories. TSMs, in their various flavors, involve a division of a…
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…