نتایج جستجو برای: electron localization function

تعداد نتایج: 1602634  

Journal: :Physical chemistry chemical physics : PCCP 2011
Stephan N Steinmann Yirong Mo Clemence Corminboeuf

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF. In order to clearly distinguish between the lo...

Journal: :Physical review. B, Condensed matter 1994
Liu Das Sarma S

We study the Landau level localization and scaling properties of a disordered twodimensional electron gas in the presence of a strong external magnetic field. The impurities are treated as random distributed scattering centers with parameterized potentials. Using a transfer matrix for a finite-width strip geometry, we calculate the localization length as a function of system size and electron e...

Journal: :Journal of computational chemistry 2005
Robert Ponec Joaquin Chaves

This article reports the numerical comparison of the quantities characterizing the extent of electron fluctuation and pair localization in the domains determined by the direct minimization of electron fluctuation with the domains resulting from the partitioning of the molecules based on the topological analysis of the so-called electron localization function (ELF). Such a comparison demonstrate...

Journal: :Acta Physica Polonica A 2023

We discuss the possibility of localizing an electron in a highly excited Rydberg state. The second-order correlation emitted photons is tool for determination position. This radiation and, therefore, operators describing acceleration allows partial localization its orbit. function found by approximating transition matrix elements their values classical limit. It shown that correlation, dependin...

Journal: :Microscopy and Microanalysis 2018

2017
Emiliano Cortés Wei Xie Javier Cambiasso Adam S Jermyn Ravishankar Sundararaman Prineha Narang Sebastian Schlücker Stefan A Maier

Nanoscale localization of electromagnetic fields near metallic nanostructures underpins the fundamentals and applications of plasmonics. The unavoidable energy loss from plasmon decay, initially seen as a detriment, has now expanded the scope of plasmonic applications to exploit the generated hot carriers. However, quantitative understanding of the spatial localization of these hot carriers, ak...

Journal: :The Journal of chemical physics 2014
Piotr de Silva Jacek Korchowiec Tomasz A Wesolowski

The density of atomic systems is analysed via the Single-Exponential Decay Detector (SEDD). SEDD is a scalar field designed to explore mathematical, rather than physical, properties of electron density. Nevertheless, it has been shown that SEDD can serve as a descriptor of bonding patterns in molecules as well as an indicator of atomic shells [P. de Silva, J. Korchowiec, and T. A. Wesolowski, C...

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