Related papers: Real space pairwise electrostatic summation in a u…
Two- and three-dimensional electron gases with a uniform neutralizing background are studied at negative compressibility. Parametrized expressions for the dielectric function are used to access this strong-coupling regime, where the…
Describing long-ranged electrostatics using short-ranged pair potentials is appealing since the computational complexity scales linearly with the number of particles. The foundation of this approach is to mimic the long-ranged medium…
We study the electrostatic energy of binary ionic mixtures (BIMs) in the form of Coulomb crystals with the main focus on ordered crystals. We consider 15 different binary bcc-like lattices, accurately calculate their electrostatic energies…
The electric and magnetic fields are investigated on the basis of quantum vacuum. The analysis of the electromagnetic energy and force indicates that an electric field is a polarized distribution of the vacuum virtual dipoles, and that a…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…
The dynamical response theory is used to obtain an analytical expression for the exchange energy of a quantum wire for arbitrary polarization and width. It reproduces the known form of exchange energy for 1D electron gas in the limit of…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charged sheets in vacuum regions to realize a constant potential on the charged sheets and maintain…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
Using techniques of effective field theory, we consider the thermodynamical properties of a dilute two-dimensional plasma interacting via a $1/r$ potential. The first one-loop correction to the partition function is already logarithmically…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…
In the spirit of the Newtonian theory, we characterize spherically symmetric empty space in general relativity in terms of energy density measured by a static observer and convergence density experienced by null and timelike congruences. It…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
We discuss the grounded, equipotential ellipse in two-dimensional electrostatics to illustrate different ways of extending the domain of the potential and placing image charges such that homogeneous boundary conditions are satisfied. In…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…