Related papers: Linear scaling solution of the all-electron Coulom…
The Coulomb problem for continuous charge distributions is a central problem in physics. Powerful methods, that scale linearly with system size and that allow us to use different resolutions in different regions of space are therefore…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The three-body scattering problem in Coulombic systems is widespread, however yet unresolved problem by the mathematically rigorous methods. In this work this long term challenge has been undertaken by combining distorted waves and…
In this paper, we construct an analytical solution of the one-dimensional spinless Salpeter equation with a Coulomb potential supplemented by a hard core interaction, which keeps the particle in the x positive region.
Porous electrodes are widely used in electrochemical systems, where accurately determining electric potentials, particularly overpotentials, is essential for understanding electrode behavior. At the macroscopic scale, porous electrodes are…
A practical method to solve cut-off Coulomb problems of two-cluster systems in the momentum space is given. When a sharply cut-off Coulomb force with a cut-off radius $\rho$ is introduced at the level of constituent particles, two-cluster…
Scanning tunneling microscopy and spectroscopy have become indispensable tools for probing condensed matter at atomic length scales, yet achieving ultimate energy resolution remains a persistent challenge. At mK temperatures, the dynamical…
We present a general method for solving the modified Helmholtz equation without shape approximation for an arbitrary periodic charge distribution, whose solution is known as the Yukawa potential or the screened Coulomb potential. The method…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
We applied the finite-size scaling method using the B-splines basis set to construct the stability diagram for two-electron atoms with a screened Coulomb potential. The results of this method for two electron atoms are very accurate in…
The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into…
A novel soliton-like solution in quantum electrodynamics is obtained via a self-consistent field method. By writing the Hamiltonian of quantum electrodynamics in the Coulomb gauge, we separate out a classical component in the density…
Electron transport in a quantum wire with leads is investigated with actual Coulomb interaction taken into account. The latter includes both the direct interaction of electrons with each other and their interaction via the image charges…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…