Related papers: Range separation of the Coulomb hole
We point out that a typical two-electron distribution function in atoms and molecules often called the intracule depends sensitively on the electron-electron repulsion which leads to the so-called Coulomb correlation. The difference between…
In this paper we use sets of de Broglie-Bohm trajectories to describe the quantum correlation effects which take place between the electrons in helium atom due to exchange and Coulomb interactions. A short-range screening of the Coulomb…
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…
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 (range separation) is a successful…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the (target) nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic…
Coulomb dissociation is an especially simple and important reaction mechanism. Since the perturbation due to the electric field of the (target) nucleus is exactly known, firm conclusions can be drawn from such measurements. Electromagnetic…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
From first principles calculations we determine the Coulomb interaction between two holes on oligo-acene and -thiophene molecules in a crystal, as a function of the oligomer length. The relaxation of the molecular geometry in the presence…
Atomic nuclei are complex strongly interacting systems and their exact theoretical description is a long-standing challenge. An approximate description of nuclei can be achieved by separating its short and long range structure. This…
A method is presented for analysis of correlation function of two non-identical particles with strong and Coulomb interactions, resonance formation, channel coupling and spin structure. For resonance reactions we derive a formula giving the…
We present a full derivation of the interaction Hamiltonian for holes in silicon within the six-band envelope-function scheme, which appropriately describes the valence band close to the $\boldsymbol{\Gamma}$ point. The full structure of…
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect gap material, and InAs and CdSe as examples of typical III-V and II-VI…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
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…
Coulomb interactions can have a decisive effect on the ground state of electronic systems. The simplest system in which interactions can play an interesting role is that of two electrons on a string. In the presence of strong interactions…
A Hartree-Fock and Hartree-Fock-Bogoliubov study of a few body system of spatially separated charge carriers was carried out. Using these variational states, we compute an approximation to the correlation energy of a finite system of…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…