Related papers: Partitioning of the Electron Correlation Energy
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
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…
A systematic QED treatment of electron correlation is presented for ions along the lithium isoelectronic sequence. We start with the zeroth-order approximation that accounts for a part of the electron-electron interaction by a local model…
Typically in many-body systems the correlation energy, which is defined as the difference between the exact ground state energy and the mean-field solution, has been a measure of the system's total correlations. However, under the quantum…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…
Entanglement may be considered a resource for quantum-information processing, as the origin of robust and universal equilibrium behaviour, but also as a limit to the validity of an effective potential approach, in which the influence of…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
A microscopic approach is developed to determine the excitation energetics of highly correlated quasi-particles in optically excited semiconductors based entirely on a pair-correlation function input. For this purpose, the Wannier equation…
We present an alternative one-electron equation for resolving many-electron problem to one-electron approximation and including the exchange and correlation effects in an analytical way, thereby fulfilling the requirements for ab initio…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
Our goal is to clarify the relation between entanglement and correlation energy in a bipartite system with infinite dimensional Hilbert space. To this aim we consider the completely solvable Moshinsky's model of two linearly coupled…
We consider two systems of harmonically trapped particles in a typical pure state of the Hilbert space defined by given values of the particle numbers and energies of the two gases. Such a state is entangled but we show that, for large…
The generation and evolution of entanglement in quantum many-body systems is an active area of research that spans multiple fields, from quantum information science to the simulation of quantum many-body systems encountered in condensed…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
The effective potential of electron--electron interaction and the two-particle \textquotedblleft density--density\textquotedblright\ correlation function have been calculated for a simple semiinfinite metal making allowance for the…
The physical processes that control the partition of released magnetic energy between electrons and ions during reconnection is explored through particle-in-cell simulations and analytical techniques. We demonstrate that the development of…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
The potential energy problem in an electrostatically bound two-body system is studied in the framework of a recently proposed impact model of the electrostatic force and in analogy to the potential energy in a gravitationally bound system.…