Related papers: Self-consistent potential correction for charged p…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
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…
A new scheme for the numerical evaluation of the one-loop self-energy correction to all orders in Z \alpha is presented. The scheme proposed inherits the attractive features of the standard potential-expansion method but yields a…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
We analyze a system of two colliding ultracold atoms under strong harmonic confinement from the viewpoint of quantum defect theory and formulate a generalized self-consistent method for determining the allowed energies. We also present two…
Electrical transients enabled by optical excitation and electric detection provide a distinctive opportunity to study the charge transport, recombination and even the hysteresis of a solar cell in a much wider time window ranging from…
The rapid charging and/or discharging of electrochemical cells can lead to localized depletion of electrolyte concentration. This depletion can significantly impact the system's time dependent resistance. For systems with porous electrodes,…
We introduce a new type of correction for a more accurate description of fullerenes within the spherically symmetric jellium model. This correction represents a pseudopotential which originates from the comparison between an accurate ab…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…
A simple, practical model for computing the equilibrium thermodynamics and structure of jellium by classical strong coupling methods is proposed. An effective pair potential and coupling constant are introduced, incorporating the ideal gas,…
An extension of the renormalized Jellium model which allows to study colloidal suspensions containing trivalent counterions is proposed. The theory is based on a modified Poisson-Boltzmann equation which incorporates the effects of…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
Charged-defect calculation using a periodic supercell is a significant class of problems in solid state physics. However, the finite supercell size induces an undesirable long-range image charge Coulomb interaction. Although a variety of…