相关论文: Applications of a perturbation-aware local correla…
Coupled cluster theory produced arguably the most widely used high-accuracy computational quantum chemistry methods. Despite the approach's overall great computational success, its mathematical understanding is so far limited to results…
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9%…
A deep-learning approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is developed. We exemplify our algorithm on the discrete version of the…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
We propose a method for estimating coefficients in multivariate regression when there is a clustering structure to the response variables. The proposed method includes a fusion penalty, to shrink the difference in fitted values from…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
Small- and intermediate-scale galaxy clustering can be used to establish the galaxy-halo connection to study galaxy formation and evolution and to tighten constraints on cosmological parameters. With the increasing precision of galaxy…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
The performance (accuracy and robustness) of several clustering algorithms is studied for linearly dependent random variables in the presence of noise. It turns out that the error percentage quickly increases when the number of observations…
Synchronization is essential for the stability and coordinated operation of complex networked systems. Pinning control, which selectively controls a subset of nodes, provides a scalable solution to enhance network synchronizability.…
Attention-based models have demonstrated remarkable success in various natural language understanding tasks. However, efficient execution remains a challenge for these models which are memory-bound due to their massive number of parameters.…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
To treat effects of electron correlations in geometrically frustrated pyrochlore and checkerboard lattices, an extended single-orbital Hubbard model with nearest neighbor hopping $\sim t$ and Coulomb repulsion $\sim V$ is applied. Infinite…
In setting up initial conditions for ensembles of cosmological N-body simulations there are, fundamentally, two choices: either maximizing the correspondence of the initial density field to the assumed fourier-space clustering or, instead,…
We study a general clustering setting in which we have $n$ elements to be clustered, and we aim to perform as few queries as possible to an oracle that returns a noisy sample of the weighted similarity between two elements. Our setting…
A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed and demonstrated using full configuration interaction (FCI) simulations and…
Hierarchical clustering based on pairwise similarities is a common tool used in a broad range of scientific applications. However, in many problems it may be expensive to obtain or compute similarities between the items to be clustered.…
Multiphysics simulations play an essential role in accurately modeling complex interactions across diverse scientific and engineering domains Although neural operators especially the Fourier Neural Operator FNO have significantly improved…