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Probing light–matter interaction at the nanometer scale is one of the most fascinating topics of modern optics. Its importance is underlined by the large span of fields in which such accurate knowledge of light–matte...

In the framework of density functional theory, scaling and the virial theorem are essential tools for deriving the exact properties of density functionals. Preexisting mathematical difficulties in deriving the virial the...

Understanding how laser pulses compress solids into high-energy-density states requires diagnostics that simultaneously resolve macroscopic geometry and nanometer-scale structure. Here we present a combined X-ray imaging...

Abstract This study investigates the impact of the lower‐thermospheric winter‐to‐summer circulation on the thermosphere's thermal structure and meridional circulation. Using NCAR TIE‐GCM, we compare simulations w...

Context. Many low-redshift active galactic nuclei harbor a supermassive black hole accreting matter at low or medium rates. At such rates, the accretion flow usually consists of a cold optically thick disk, plus a hot, l...

Two-dimensional (2D) organic-inorganic hybrid perovskites have attracted growing attention recently due to their naturally formed quantum-well structure, unique photoelectric properties and better environmental stability...

We study the intermittency properties of the energy and helicity cascades in two 15363 direct numerical simulations of helical rotating turbulence. Symmetric and antisymmetric velocity increments are examinedas well as p...

Abstract A statistical survey using 3 years of Van Allen Probes data from 2013 to 2015 is conducted to investigate the impact of broadband kinetic Alfvén waves (KAWs) on the pitch angle distributions (PADs) of relativi...

Abstract Wave‐particle interactions are essential for energy transport in the magnetosphere. In this study, we investigated an event during which electrons interact simultaneously with waves in different scales, using ...

With the increasing demand for enhanced mechanical properties and energy release capabilities in energetic structural materials, traditional materials struggle to concurrently achieve both high mechanical properties and ...

The Prandtl mixing length model has been used to take into account the turbulent effects in a 30 A high-energy density cutting torch model. In particular, the model requires the introduction of only one adjustable coeffi...

Copper metal nanoparticles (Nps) have received increasing interest during the last years due to their potential applications in several fields of science and technology. Their optical properties depend on the characteris...

Abstract We investigate the spin dynamics of a 1D spin-1/2 Heisenberg tetramer chain. Employing a combination of density matrix renormalization group, quantum renormalization group, and perturbation theory techniques, we...

Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between...

Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report ...

Materias / palabras clave: Density functional theory; Atoms in molecules; Physics; Molecule; Statistical physics; Quantum mechanics

A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree...

A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, varia...

We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results ...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...

We propose a simple analytic representation of the correlation energy ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$ for a uniform electron gas, as a function of density parameter ${\mathit{r}}_{\mathit{s}}$ and rela...

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exc...

It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a st...

We demonstrate how by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide it is possible to improve the description of both electron energy loss spectra and parameters character...