相关论文: Toward an affordable density-based measure for the…

The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…

While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…

A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…

For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence…

Measuring graph clustering quality remains an open problem. To address it, we introduce quality measures based on comparisons of intra- and inter-cluster densities, an accompanying statistical test of the significance of their differences…

We propose here a DFT-based diagnostic for static correlation %TAEX[TPSS@HF - HF] which effectively measures how different the DFT and HF exchange energies for a given HF density are. This and %TAEcorr[TPSS] are two cost-effective a priori…

There are various cluster validity indices used for evaluating clustering results. One of the main objectives of using these indices is to seek the optimal unknown number of clusters. Some indices work well for clusters with different…

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…

Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of…

Images of semiconductor `dot in rods' and their small clusters are studied by measuring the second-order correlation function with a spatially resolving ICCD camera. This measurement allows one to distinguish between a single dot and a…

A new clustering accuracy measure is proposed to determine the unknown number of clusters and to assess the quality of clustering of a data set given in any dimensional space. Our validity index applies the classical nonparametric…

Given the ground state wavefunction for an interacting lattice model, we define a "correlation density matrix"(CDM) for two disjoint, separated clusters $A$ and $B$, to be the density matrix of their union, minus the direct product of their…

For noncovalent interactions, it is generally assumed that CCSD(T) is nearly the exact solution within the 1-particle basis set. For the S66 noncovalent interactions benchmark, we present for the majority of species CCSDT and CCSDT(Q)…

Whether class labels in a given data set correspond to meaningful clusters is crucial for the evaluation of clustering algorithms using real-world data sets. This property can be quantified by separability measures. The central aspects of…

Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…

Detecting changes in high-dimensional vectors presents significant challenges, especially when the post-change distribution is unknown and time-varying. This paper introduces a novel robust algorithm for correlation change detection in…

The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…

We give a short review of our recent analysis [1] of the deep inelastic scattering data (provided by BCDMS, SLAC, NMC) on F2 structure function in the non-singlet approximation with up to next-to-next-to-leading-order accuracy and analytic…

This study builds upon our previous work by introducing a refined Inductive Conformal Martingale (ICM) approach for addressing Concept Drift (CD). Specifically, we enhance our previously proposed CAUTIOUS betting function to incorporate…

A new interpoint distance-based measure is proposed to identify the optimal number of clusters present in a data set. Designed in nonparametric approach, it is independent of the distribution of given data. Interpoint distances between the…