We present results of first-principles calculations of structural, magnetic, and electronic properties of small Fe clusters. It is shown that, while the lowest-energy isomers of Fe3 and Fe4 obtained in the framework of density functional theory within the generalized gradient approximation (GGA) are characterized by Jahn-Teller-like distortions away from the most regular shapes (which is in agr...

We propose to quantify the “correlation” inherent in a many-electron (or manyfermion) wavefunction ψ by comparing it to the unique uncorrelated state that has the same 1-particle density operator as does |ψ〉〈ψ|. Electron correlation is of fundamental importance in quantum chemistry and magnetism, but as yet there is no definitive way to quantify it: given the wavefunction ψ(x1, x2, . . . , xN) ...

We investigate the accuracy and efficiency of the semiclassical frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under non-perturbative electric fields, as well as the excitation spectrum. The results show that a recently proposed method that combines exact-exchange with semiclassic...

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 electron correlation into dynamic and nondynamic parts using the two-particle cumulant matrix and a measure of the deviation from idempotency of the first-order den...

Many-body effects in solids are ultimately related to the correlation among electrons, which can be probed by double photoelectron emission. We have investigated the electron pair emission from a Cu(111) surface upon photon absorption. We are able to observe for the first time the full extension and shape of a depletion zone around the fixed emission direction of one electron. It has an angular...

Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entanglement between electrons. Two exactly solvable models: two fixed spin-1/2 particles and two-electron two-site Hubbard model are used to define and discuss the entanglement as a function of the system parameters. Ab initio configuration interaction calculation for entanglement is presented for the H...

Quantum Monte Carlo calculations of the relaxation energy, pair-correlation function, and annihilating-pair momentum density are presented for a positron immersed in a homogeneous electron gas. We find smaller relaxation energies and contact pair-correlation functions in the important low-density regime than predicted by earlier studies. Our annihilating-pair momentum densities have almost zero...