Related papers: A Finite-Size Supercell Correction Scheme for Char…
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
Designing reconfigurable materials based on deformable nanoparticles (NPs) hinges on an understanding of the energetically-favored shapes these NPs can adopt. Using simulations, we show that hollow, deformable patchy NPs tailored with…
We study a class of scalar field models coupled to impurities in arbitrary spacetime dimensions. The system admits the introduction of a second-order tensor that can be forced to obey an equality, if a first-order differential equation is…
Apparent inconsistencies between different formulations of nucleon sum rules at finite density are resolved through a proper accounting of asymmetries in the spectral functions between positive- and negative-energy states.
A brief history of the impurity theories in semiconductors is provided. A bound exciton model is proposed for both donor- and acceptor- like impurities and point defects, which offers a unified understanding for "shallow" and "deep"…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
The electronic structure near defects (such as impurities) in superconductors is explored using a new, fully self-consistent technique. This technique exploits the short-range nature of the impurity potential and the induced change in the…
An expandable local and parallel two-grid finite element scheme based on superposition principle for elliptic problems is proposed and analyzed in this paper by taking example of Poisson equation. Compared with the usual local and parallel…
A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verified with ten defects in prototypical materials: cubic-BN,…
X-ray absorption near-edge structure (XANES) provides element-specific insight into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains…
We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure…
We study supersymmetric field theories in three space-time dimensions doped by various configurations of electric charges or magnetic fluxes. These are supersymmetric avatars of impurity models. In the presence of additional sources such…
We propose an Extended Hybrid High-Order scheme for the Poisson problem with solution possessing weak singularities. Some general assumptions are stated on the nature of this singularity and the remaining part of the solution. The method is…
The finite-nuclear size correction to the fine structure of muonic atoms are considered. The procedure for the analytical calculation of the energies and wave functions has been derived in a homogeneously charged sphere nuclear charge…
In this paper we derive the finite size corrections to the energy eigenvalues of the energy for 2D dimers on a square lattice. These finite size corrections, as in the case of Critical Dense Polymers, are proportional to the eigenvalues of…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
We present new exact solutions for two-dimensional geometries generated by continuous distributions of topological defects within a conformal metric framework. By reformulating Einstein's equations in two dimensions as a Poisson equation…
We present a new method for the computation of self-energy corrections in large supercells. It eliminates the explicit summation over unoccupied states, and uses an iterative scheme based on an expansion of the Green's function around a set…