相关论文: Quantifying the error of the core-valence separati…

High penetrations of photovoltaic (PV) systems can cause severe voltage quality problems in distribution networks. This paper proposes a distributed control strategy based on the dynamic formation of coalitions to coordinate a large number…

The effect of core excitation in the elastic scattering and breakup of a two-body halo nucleus on a stable target nucleus is studied. The structure of the weakly-bound projectile is described in the weak-coupling limit, assuming a…

Auger decay is a relaxation process of core-vacant states in atoms and molecules, in which one valence electron fills the core vacancy while a second one is emitted. These states pose a challenge to electronic-structure theory, because they…

We study quadrupole and monopole core polarization using harmonic oscillator wave funtions but with different length parameters for the valence particle as compared to the core. We use perturbation theory with a delta interaction. The…

The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…

We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…

Many modern data analyses benefit from explicitly modeling dependence structure in data -- such as measurements across time or space, ordered words in a sentence, or genes in a genome. A gold standard evaluation technique is structured…

Photodissociation by ultraviolet radiation is the key destruction pathway for CS in photon-dominated regions, such as diffuse clouds. However, the large uncertainties of photodissociation cross sections and rates of CS, resulting from a…

An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…

We present the first-ever implementation and benchmark of periodic algebraic diagrammatic construction theory (ADC) for core-ionized states and X-ray photoelectron spectra (XPS) in crystalline materials. Using a triple-zeta Gaussian basis…

In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to compute the energy and other properties. Although it is of…

A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…

We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…

Hyperparameter tuning plays a crucial role in optimizing the performance of predictive learners. Cross--validation (CV) is a widely adopted technique for estimating the error of different hyperparameter settings. Repeated cross-validation…

This paper presents a goal-oriented a posteriori error estimation framework for linear functionals in the stabilized finite element discretization of the stationary convection-diffusion-reaction (CDR) equation. The theoretical framework for…

The success of the "Cluster Variation Method" (CVM) in reproducing quite accurately the free energies of Monte Carlo (MC) calculations on Ising models is explained in terms of identifying a cancellation of errors: We show that the CVM…

Artificial intelligence provides an unprecedented perspective for studying phases of matter in condensed-matter systems. Image segmentation is a basic technique of computer vision that belongs to a branch of artificial intelligence. In this…

Collective variable (CV) or order parameter based enhanced sampling algorithms have achieved great success due to their ability to efficiently explore the rough potential energy landscapes of complex systems. However, the degeneracy of…

By exploiting an innovative total-variation compressive sensing (TV-CS) formulation, a new method for the synthesis of physically contiguous clustered linear arrays is presented. The computation of the feed network excitations is recast as…