Related papers: A new approach for efficient simulation of Coulomb…
We study NaCl ion-pair dissociation in a dilute aqueous solution using computer simulations both for the full system with long range Coulomb interactions and for a well chosen reference system with short range intermolecular interactions.…
Transport properties of high-energy-density plasmas are influenced by the ion collision rate. Traditionally, this rate involves the Coulomb logarithm, $\ln\Lambda$. Typical values of $\ln\Lambda$ are $\approx 10~\mbox{to}~20$ in kinetic…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
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…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin-Landau-Verwey-Overbeek (DLVO) potential, where the ions in the suspension are coarse-grained out at mean-field level.…
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…
An improved approach to the simulation of strongly fluctuating Coulomb gases, based on a local lattice technique introduced by Maggs and Rossetto, is described and then tested in a problem of biophysical interest. The low acceptance rates…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
The electric microfield distribution at charged particles is studied for two-component electron-ion plasmas using molecular dynamics simulation and theoretical models. The particles are treated within classical statistical mechanics using…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
We study the screening of the Coulomb interaction in non polar systems by polarizable atoms. We show that in low dimensions and small finite size systems this screening deviates strongly from that conventionally assumed. In fact in one…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
We present a general method for determining screened Coulomb parameters in molecular assemblies, in particular organic molecular crystals. This allows us to calculate the interaction parameters used in a generalized Hubbard model…
Describing analytically the transport properties of electrolytes, such as their conductivity or the self-diffusion of the ions, has been a central challenge of chemical physics for almost a century. In recent years, this question has…
A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron…
Coulomb collisions in plasmas are typically modeled using the Boltzmann collision operator, or its variants, which apply to weakly magnetized plasmas in which the typical gyroradius of particles significantly exceeds the Debye length.…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…