相关论文: Chemical Hardness, Linear Response, and Pseudopote…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
We report a first-principles description of the induced wake potential and density in real solids. The linear-response formalism is used to obtain the potential and density induced by an external charge penetrating through an inhomogeneous…
The linear polarization signals produced by scattering processes in strong resonance lines are rich in information on the magnetic and thermal structure of the chromosphere and transition region of the Sun and of other stars. A correct…
Permutation-based partial-correlation tests guarantee finite-sample Type I error control under any fixed design and exchangeable noise, yet their power can collapse when the permutation-augmented design aligns too closely with the covariate…
We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…
A status report on the topic Compton scattering and polarizabilities is presented with emphasis on the scalar t-channel as entering into dispersion theory. Precise values for the polarizabilities are obtained leading to $\alpha_p = 12.0\pm…
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…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
Measurements of the proton's form factor ratio made with polarization transfer show a striking discrepancy relative to the ratio extracted from unpolarized elastic electron-proton scattering cross sections. One hypothesis is that the…
Highly lossy nature of metals has severely limited the scope of practical applications of plasmonics. The conventional approach to circumvent this limitation has been to search for new materials with more favorable dielectric properties…
We derive mass corrections for semi-inclusive deep inelastic scattering of leptons from nucleons using a collinear factorization framework which incorporates the initial state mass of the target nucleon and the final state mass of the…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
This work is a follow-up to our previous work "A numerical approach related to defect-type theories for some weakly random problems in homogenization" (preprint available on this archive). It extends and complements, both theoretically and…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
Using the extended discrete interaction model we investigate the tuneabilty of surface plasmon resonance in alloys and core-shell nanoparticles made from silver and gold. We show that the surface plasmon resonance of these alloys and…
Polarization transfer to a bound proton in polarized electron knock-out reactions, $\mathrm{A}(\vec{e},e^{\prime}\vec{p})$, is a powerful tool to look for in-medium modification of the bound proton. It requires comparison to calculations…
Based on a semi-empirical generalized Anderson-Newns model we construct a pseudo-particle description for electron emission due to de-excitation of metastable molecules at surfaces. The pseudo-particle approach allows us to treat resonant…
The Mueller Matrix Polar Decomposition method decomposes a Mueller matrix into a diattenuator, a retarder, and a depolarizer. Among these elements, the retarder, which plays a key role in medical and material characterization, is modelled…