Related papers: Exploring the properties of valence electron based…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
The role of local electron-vibration and electron-electron interactions on the thermoelectric properties of molecular junctions is theoretically analyzed focusing on devices based on fullerene molecules. A self-consistent adiabatic approach…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
Charged-particle multiplicity distributions are an interesting tool to study both soft- and hard-QCD processes in hadronic collisions. Since last century a significant range of center-of-mass energies has been probed, ranging from a few GeV…
An approximate analytical solution to the fluctuation potential problem in the modified Poisson-Boltzmann theory of electrolyte solutions in the restricted primitive model is presented. The solution is valid for all inter-ionic distances,…
We analytically examine the pair interaction for parallel, discrete helices of charge. Symmetry arguments allow for the energy to be decomposed into a sum of terms, each of which has an intuitive geometric interpretation. Truncated Fourier…
The effective low-momentum interaction Vlowk is applied to three- and four-nucleon systems. We investigate the 3H, 3He and 4He binding energies for a wide range of the momentum cutoffs. By construction, all low-energy two-body observables…
We investigate the dependency of electrostatic interaction forces on applied potentials in Electrostatic Force Microscopy (EFM) as well as in related local potentiometry techniques like Kelvin Probe Microscopy (KPM). The approximated…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
We consider non-relativistic systems in quantum mechanics interacting through the Coulomb potential, and discuss the existence of bound states which are stable against spontaneous dissociation into smaller atoms or ions. We review the…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities (v/v_e <= 1) working on a modification of an already…
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…
We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
The energies of a pair of strongly-interacting subsystems with arbitrary noninteger charges are examined from closed and open system perspectives. An ensemble representation of the charge dependence is derived, valid at all interaction…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
The nucleus-nucleus interaction potential has been studied within the relativistic mean field theory. The systematics of the relativistic effects have been investigated by analyzing the relation between the potential and the bombarding…
In this work we study the structure of the electromagnetic interactions and the electric charge quantization in gauge theories of electroweak interactions based on semi-simple groups. We show that in the standard model of the electroweak…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
We propose a model of ion-electron plasma (or nucleus-electron plasma) that accounts for the electronic structure around nuclei (i.e. ion structure) as well as for ion-ion correlations. The model equations are obtained through the…