Related papers: Self-consistent potential correction for charged p…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Determination of the electric potential of insulated conducting objects is an important problem both theoretically and practically. For an insulated conducting object in the presence of external charges or charges distributed on the object…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
In this work we revisit questions recently raised in the literature associated to relevant but divergent amplitudes in the gauged NJL model. The questions raised involve ambiguities and symmetry violations which concern the model's…
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…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
Multiplicative logarithmic corrections frequently characterize critical behaviour in statistical physics. Here, a recently proposed theory relating the exponents of such terms is extended to account for circumstances which often occur when…
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…
A semiclassical approach for calculating shell effects, that has been used in atomic and plasma physics, is applied to describe the electronic supershells in metal clusters. Using the spherical jellium model we give the analytical…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
The self-consistent field theory (SCFT) is used to study the mean potential near a charged plate inside a $m:-n$ electrolyte. A perturbation series is developed in terms of $g = 4 \pi b/\ell_{\rm {\scriptscriptstyle DB}}$, where $b,…
We show that the $1/N_c$ rotational corrections to $g_A$, derived using the semiclassical quantization scheme in the NJL model, possess correct properties under charge conjugation.