相关论文: Chemical Hardness, Linear Response, and Pseudopote…

For the calculation of polarization transfer observables for quasielastic scattering of protons on nuclei, a formalism in the context of the Relativistic Plane Wave Impulse Approximation is developed, in which the interaction matrix is…

Term "asymmetrical pseudoelasticity" refers to the theory, in which a symmetrical stress tensor and a symmetrical strain tensor are connected by means of an asymmetrical material tensor. An 6-dimensional asymmetrical matrix of elasticity…

Context. The numerical modeling of the generation and transfer of polarized radiation is a key task in solar and stellar physics research and has led to a relevant class of discrete problems that can be reframed as linear systems. In order…

We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by mapping the bound and unbound states of the…

Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…

A full-wave numerical scheme of polarisability tensors evaluation is presented. The method accepts highly conducting bodies of arbitrary shape and explicitly accounts for the radiation as well as ohmic losses. The method is verified on…

We present a novel analysis method for measurements of polarization transferred in $A(\vec{e},e'\vec{N})$ experiments, which can be applied to other kinds of polarization measurements as well. In this method the polarization transfer…

With nuclear targets comes a new scale into the pQCD description of hard processes - the saturation scale. In the saturation regime, the familiar linear k_\perp-factorization breaks down and must be replaced by a nonlinear…

We present in this paper an approach for computing the homogenized behavior of a medium that is a small random perturbation of a periodic reference material. The random perturbation we consider is, in a sense made precise in our work, a…

The derivation of linear response theory within polarizable embedding is carried out from a rigorous quantum-mechanical treatment of a composite system. Two different subsystem decompositions (symmetric and nonsymmetric) of the linear…

We estimate the nuclear polarizability correction to atomic transition frequencies in various helium isotopes. This effect is non-negligible for high precision tests of quantum electrodynamics or accurate determination of the nuclear charge…

Recent progress in calculations of QED radiative corrections to parity nonconservation in atoms is reviewed. The QED vacuum polarization, the self-energy corrections and the vertex corrections are shown to be described very reliably by…

Line scattering polarization can be strongly affected by Rayleigh scattering by neutral hydrogen and Thompson scattering by free electrons. Often a continuum depolarization results, but the Doppler redistribution produced by the continuum…

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…

Quadratic-response theory is shown to provide a conceptually simple but accurate approximation for the self-consistent one-electron potential of semiconductor nanostructures. Numerical examples are presented for GaAs/AlAs and InGaAs/InP…

Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…

Tensor decomposition methods allow us to learn the parameters of latent variable models through decomposition of low-order moments of data. A significant limitation of these algorithms is that there exists no general method to regularize…

Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

We consider radiative corrections to polarization observables in elastic electron-proton scattering, in particular, for the polarization transfer measurements of the proton form factor ratio $\mu G_E/G_M$. The corrections are of two types:…