Related papers: Compact two-electron wave function for bond dissoc…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
We relate properties of nearest-neighbour resonating valence bond (nnRVB) wavefunctions for $SU(g)$ spin systems on two dimensional bipartite lattices to those of fully-packed classical dimer models with potential energy $V$ on the same…
We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functions, and is instead formulated entirely in terms of static…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
This work addresses non-classically damped coupled oscillators with closely spaced modes focusing on the physics of modal interactions. Considering the simplest representative example in the form of an impulsively excited…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
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…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
Correlation functions in the restricted primitive model are calculated within a field-theoretic approach in the one-loop self-consistent Hartree approximation. The correlation functions exhibit damped oscillatory behavior as found before in…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
For a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape we evaluate all the electron-phonon couplings derived from the one-body and two-body electronic interactions, considering both the adiabatic and…
The prominent role of electron-electron interactions in two-dimensional (2D) materials versus three-dimensional (3D) ones is at the origin of the great variety of fermionic correlated states reported in the literature. In this respect,…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
On the basis of a general formula obtained earlier via fourth-order erturbation theory within the framework of macroscopic quantum electrodynamics, the van der Waals potential between two neutral, unpolarized, ground-state atoms in the…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter such as an applied…