Related papers: Electrostatics-based finite-size correction for fi…
The finite-nuclear-size (FNS) effect has a large contribution to the atomic spectral properties especially for heavy nuclei. By adopting the microscopic nuclear charge density distributions obtained from the relativistic continuum…
Coulomb corrections for quasi-elastic scattering of electrons by nuclei are calculated using eikonal distorted waves. Corrections to the lowest-order eikonal approximation are included in order to obtain accurate results. Spin-dependent…
We perform \emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with linear response theory we are able to remove finite-size errors from the…
We present a comprehensive a priori error analysis of a practical energy based atomistic/continuum coupling method (Shapeev, arXiv:1010.0512) in two dimensions, for finite-range pair-potential interactions, in the presence of vacancy…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
Equations describing the complete series of image charges for a system of conducting spheres are presented. The method of image charges, originally described by J. C. Maxwell in 1873, has been and continues to be a useful method for solving…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Recently, effective one-dimensional configuration coordinate diagrams have been utilized to calculate the line shapes of luminescence spectra and non-radiative carrier capture coefficients via point defects. Their calculations necessitate…
Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…
Understanding the short-range nucleon-nucleon interaction is essential for the interpretation of correlation femtoscopy measurements in high-energy hadronic and nuclear collisions. We present an analytical treatment of the strong…
A simple and efficient analytical model is proposed for analyzing plasmonic phenomena arising in nanoscale defects on metal surfaces, specifically low aspect ratio dome-shaped protrusions and depressions. The model enables the calculation,…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
We present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples correction schemes are implemented using the…
We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths. The correction comes from…
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
We discuss non perturbative corrections to the Coulomb-like potential of heavy quarks at short distances. We consider both the standard framework provided by infrared renormalons and the assumption that confinement does not allow weak…