Related papers: Subtleties on energy calculations in the image met…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
We discuss the methodology of quantum Monte Carlo calculations of the effective mass based on the static self energy, $\Sigma(k,0)$. We then use variational Monte Carlo calculations of $\Sigma(k,0)$ of the homogeneous electron gas at…
It is shown that a newly derived "exact expression" for radiation of an accelerated charge in the recent literature is simply incorrect, having arisen because of a wrong relativistic transformation of the distance parameter. The ensuing…
Absorption of electromagnetic energy by a material is a phenomenon that underlies many applied problems, including molecular sensing, photocurrent generation and photodetection. Commonly, the incident energy is delivered to the system…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
The classic image problem in electromagnetism involves a grounded infinite conducting plane and a point charge. The force of attraction between the point charge and the plane is identified using an equivalent-field picture of an image…
The classical problem of reliable point-to-point digital communication is to achieve a low probability of error while keeping the rate high and the total power consumption small. Traditional information-theoretic analysis uses `waterfall'…
In a previous work, we reported exact results of energies of the ground state in the fractional quantum Hall effect (FQHE) regime for systems with up to $N_{\text{e}} = 6$ electrons at the filling factor $\nu = 1/3$ by using the method of…
We consider a set of electrostatic problems relevant for determining the real-space structure and the ground-state energy of a two-dimensional electron liquid subject to smooth external potentials. Three fundamental geometries are…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We study the problem of self-energy of pointlike charges in higher dimensional static spacetimes. Their energy, as a functional of the spacetime metric, is invariant under a specific continuous transformation of the metric. We show that the…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
Using the example of a proton adsorption process, we analyze and compare two prominent modelling approaches in computational electrochemistry at metallic electrodes - electronically canonical, constant-charge and electronically…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
Systematic inaccuracy is inherent in any computational estimate of a non-linear average, due to the availability of only a finite number of data values, N. Free energy differences (DF) between two states or systems are critically important…
It is shown that a photoelectron, on being emitted from a conducting solid, suffers a substantial energy change due to ohmic losses. Almost all of this energy loss takes place after the electron leaves the solid. These losses may be…
We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of…
In this work, we investigate the influence of a perfectly conducting plate on the Uehling potential of Quantum Electrodynamics (QED), corresponding to the first loop correction to the classical Coulomb potential in that situation. We use…