Related papers: Local descriptors of dynamic and nondynamic correl…

The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…

A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically and chemically intuitive insight. This requires descriptors…

Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…

We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…

Characterization and categorization of quantum correlations are both fundamentally and practically important in quantum information science. Although quantum correlations such as non-separability, steerability, and non-locality can be…

Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…

Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…

Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

We demonstrate that the local nonfreeness, an unbiased measure of correlation between electrons at a single lattice site, can be computed as the mutual information between local natural spin orbitals. This leads us to prove a general…

The nonlocal electrodynamics of uniformly rotating systems is presented and its predictions are discussed. In this case, due to paucity of experimental data, the nonlocal theory cannot be directly confronted with observation at present. The…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…

Quantum Monte Carlo approaches based on the stochastic sampling of the determinant space have evolved to be powerful methods to compute the electronic states of molecules. These methods not only calculate the correlation energy at an…

New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…

The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…

Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the…

In [arXiv:2207.03377] the first closed formula of a faithful entanglement measure applicable to realistic electron systems has been derived. In the present work, we build on this key achievement with the ultimate goal of guiding the…

In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…