Related papers: Self-consistent potential correction for charged p…
We demonstrate large rectification ratios (> 100) in single-molecule junctions based on a metal-oxide cluster (polyoxometalate), using a scanning tunneling microscope (STM) both at ambient conditions and at low temperature. These…
We provide a posteriori error estimates for a discontinuous Galerkin scheme for the parabolic-elliptic Keller-Segel system in 2 or 3 space dimensions. The estimates are conditional, in the sense that an a posteriori computable quantity…
An efficient implementation of the self-consistent GW method in the FlapwMBPT code (https://www.bnl.gov/cmpmsd/flapwmbpt/) is presented. It features the evaluation of polarizability and self-energy which scales linearly with respect to the…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
The charge of a polyelectrolyte (PE) controls myriads of phenomena in biology, biotechnology, and materials science, but still remains elusive from an understanding. Considering the adsorption of counterions on an isolated PE chain, an…
Cloud-based battery management system (BMS) requires accurate terminal voltage measurement data to ensure optimal and safe charging of Lithium-ion batteries. Unfortunately, an adversary can corrupt the battery terminal voltage data as it…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
We address an unexpectedly large rectification using a simple quantum wire with correlated site potentials. The external electric field, associated with voltage bias, leads to unequal charge currents for two different polarities of external…
We introduce a new real space super cell approximation method for treating the electronic states of disordered systems. This method is general and allows both randomness in the on-site energies and in the hopping integrals. In the special…
This paper derives an a posteriori error estimator for the nonlinear first-order optimality conditions associated with the electrically and flexoelectrically coupled Frank-Oseen model of liquid crystals, building on previous results for…
In the presence of a nonlocal potential in molecular device systems, generally the charge conservation cannot be satisfied, and in literatures the modifications of the conventional definition of current were given to solve this problem. We…
Combining cell and Jellium model mean-field approaches, Monte Carlo together with integral equation techniques, and finally more demanding many-colloid mean-field computations, we investigate the thermodynamic behavior, pressure and…
In the ``natural inflation'' model, the inflaton potential is periodic. We show that Planck scale physics may induce corrections to the inflaton potential, which is also periodic with a greater frequency. Such high frequency corrections…
We consider the problem of how to compute eigenvalues of a self-adjoint operator when a direct application of the Galerkin (finite-section) method is unreliable. The last two decades have seen the development of the so-called quadratic…
In chemical analysis made by laboratories one has the problem of determining the concentration of a chemical element in a sample. In order to tackle this problem the guide EURACHEM/CITAC recommends the application of the linear calibration…
We present a new regularization procedure called autoregularization. The new procedure regularizes the divergences, encountered previously in a scattering process, using the intrinsic scale of the process. We use autoregularization to…
Leveraging topological properties in the response of electromagnetic systems can greatly enhance their potential. Although the investigation of singularity-based electromagnetics and non-Hermitian electronics has considerably increased in…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
A potential for the vertex and self-energy correction is derived from the first-order Born theory. The inclusion of this potential in the Dirac equation, together with the Uehling potential for vacuum polarization, allows for a…
There has been much interest over many years in studying charged systems after the artificial imposition of periodic boundary conditions, and correcting for the resulting divergence of the electrostatic energy density. A correction for…