Related papers: A generalized local approximation to the exchange …
We present numerically exact energy estimates for two-dimensional electrons in a parabolic confinement. By application of an extension of the recently introduced many-body diffusion algorithm, the ground-state energies are simulated very…
We introduce a rigorous, physically appealing, and practical way to measure distances between exchange-only correlations of interacting many-electron systems, which works regardless of their size and inhomogeneity. We show that this…
To understand the electronic shell- and supershell-structure in large metal clusters we have performed self-consistent calculations in the homogeneous, spherical jellium model for a variety of different materials. A scaling analysis of the…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
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…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
Dimensionless ratios characterizing many-body systems are a powerful tool to reveal the main universal quantities involved. The recently-introduced localisation parameter allow to study the occurrence of crystal, clusterisation, and quantum…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
The present work analyzes the importance of the different components of the environment effects on the local spectroscopy of extended strongly correlated systems. It has been found that the usual formal charge definition of the charge…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
Determination of the electric potential of insulated conducting objects is an important problem both theoretically and practically. For an insulated conducting object in the presence of external charges or charges distributed on the object…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
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…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
In an attempt to quantify the role of polydispersity in colloidal suspensions, we present an efficient implementation of the renormalized jellium model for a mixture of spherical charged colloids. The different species may have different…
We adopt the fixed node restricted path integral Monte Carlo method within the "Worm algorithm" to simulate Wigner's Jellium model at finite, non zero, temperatures using free-particle nodes of the density matrix. The new element is that we…
A theory for an electron affinity of ionic clusters is proposed both in a quasiclassical approach and with quantization of a polarization electric field in a nanoparticle. An interaction of an electron with longitudinal optical phonons in…