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13 results for “relativistic electrons”

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zenodo44/100

Dataset: Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations

<p>This is the dataset for the manuscript entitled: &quot;Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations&quot; by J. V. Pototschnig, K. G. Dyall, L. Visscher and A. S. P. Gomes. It contains output files of various calculations and scripts to process them.</p>

opencc-by-4.0Jul 2021View details →
zenodo44/100

Dyall dz, tz, and qz basis sets for relativistic electronic structure calculations

<p>This archive contains the Dyall basis sets for relativistic atomic and molecular electronic structure calculations. They are given in the format required by the DIRAC program (see <a href="http://diracprogram.org">diracprogram.org</a>), which is essentially a list of the exponents for each angular momentum for each element. The basis sets are of double-, triple-, and quadruple-zeta quality. For each quality, there are three basis set types: valence (v<em>N</em>z),&nbsp;&nbsp;core-valence (cv<em>N</em>z) and all-electron (ae<em>N</em>z). These basis sets include correlating functions for the relevant shells (valence, valence+outer core, all shells). In addition, for each of these basis sets there is another set that contains&nbsp;diffuse functions for the s, p, and d elements, optimized for the anion or extrapolated from neigboring elements where the anion is unbound or weakly bound. These sets are&nbsp;labeled av<em>N</em>z, acv<em>N</em>z, and aae<em>N</em>z. References for the basis sets are included in the basis set files.</p> <p>The archive files containing descriptions and recommendations for each basis set, as well as SCF coefficients and lists of exponents, are available&nbsp;<a href="https://doi.org/10.5281/zenodo.7606546">here</a>.</p>

opencc-by-4.0Jan 2023View details →
zenodo40/100

Chemical Effects Induced by Relativistic Precipitating Electrons

<p>Figures, data, and code used in my paper describing "Chemical Effects Induced by Relativistic Precipitating Electrons"</p>

opencc-by-4.0Nov 2024View details →
zenodo40/100

Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations

<p>This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for orbital and ionization energies) results discussed in the paper titled &quot;Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations&quot; by Richard Asamoah Opoku, &nbsp;C&eacute;line Toubin, and Andr&eacute; Severo Pereira Gomes.</p>

opencc-by-4.0Nov 2021View details →
zenodo40/100

Dataset: Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

<p>This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled &quot;Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations&quot;, by Xiang Yuan, Luvas Visscher and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.</p>

opencc-by-4.0Jan 2022View details →
zenodo40/100

HDF5 datasets and python scripts to generate figures in "Butterfly distribution of relativistic electrons driven by parallel propagating lower band whistler chorus waves"

<p>HDF5 datasets and python scripts to generate figures in &quot;Butterfly distribution of relativistic electrons driven by parallel propagating lower band whistler chorus waves&quot;</p> <p>RBW simulation datasets in HDF5 format:</p> <ul> <li>300pT.h5&nbsp; &nbsp; The particle dataset to generate the figures.</li> </ul> <p>Python scripts to generate figures in the manuscript.</p> <p>- Environment:&nbsp;Python 3.6.7 :: Anaconda 4.4.0 (64-bit)</p> <p>- Required modules: matplotlib, numpy, h5py</p> <ul> <li>Figure1.py&nbsp; &nbsp; Generate figure 1.</li> <li>Figure2.py&nbsp; &nbsp; Generate figure 2.</li> <li>Figure3.py&nbsp; &nbsp; Generate figure 3.</li> <li>Figure4.py&nbsp; &nbsp; Generate figure 4.</li> <li>QLDe.py&nbsp; &nbsp; &nbsp; &nbsp;Calculate bounce averaged diffusion coefficients according to&nbsp;Shprits et al. (2006) (doi: https://doi.org/10.1029/ 2006JA011725).</li> </ul> <p>&nbsp;</p>

opencc-by-4.0Apr 2022View details →
zenodo40/100

Data set used in the Article "Evaluation of Monte Carlo tools for high-energy atmospheric physics II: relativistic runaway electron avalanches"

<p>Data used for the Relativistic Runaway Electron Avalanches (RREA) simulations of the Article : &quot;Evaluation of Monte Carlo tools for high energy atmospheric physics II: relativistic runaway electron avalanches&quot; by D. Sarria et al.</p> <p>Includes two set of results : The Probability of Generating RREAs, and the Characterizations of RREAs.</p> <p>Link to the article :&nbsp;<a href="https://www.geosci-model-dev.net/11/4515/2018/gmd-11-4515-2018.html">https://www.geosci-model-dev.net/11/4515/2018/gmd-11-4515-2018.html</a></p> <p>DOI of the article:&nbsp;10.5194/gmd-2018-119</p>

opencc-by-4.0Oct 2018View details →
zenodo40/100

Relativistic Electron Precipitation Events (driven by waves or field line scattering) from POES 2-second data

<p>This repository contains the list of relativistic electron precipitation from POES data since 2012.</p> <p>Please refer to the read_me file for further details.</p> <p>&nbsp;</p> <p><strong>You are free to use this for your research. However, before doing so, please contact Luisa Capannolo at luisacap@bu.edu.</strong></p> <p>&nbsp;</p> <p>This dataset is associated with the paper under review titled "Properties of Relativistic Electron Precipitation: A Comparative Analysis of Wave-Induced and Field Line Curvature Scattering Processes" by Capannolo, Staff, Li, Duderstadt, Sivadas, Petitt, Elliot, Qin, Shen, and Ma.</p>

opencc-by-4.0Sep 2024View details →
zenodo36/100

Replication Data for: Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

<p>Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient as well as numerically accurate algebraic approaches to remedy both scalar-relativistic <em>and</em> spin-orbit two-electron picture-change effects (PCE) arising within an exact two-component (X2C) Hamiltonian framework. Both approaches, dubbed as amfX2C and e(xtended)amfX2C, allow us to uniquely tailor PCE corrections to either mean-field models, <em>viz</em>. Hartree&ndash;Fock or Kohn&ndash;Sham DFT, in the latter case also avoiding the need of a point-wise calculation of exchange&ndash;correlation PCE corrections. We assess the numerical performance of these PCE correction models on spinor energies of group-18 (closed-shell) and group-16 (open-shell) diatomic molecules, achieving a consistent &asymp; 10&minus;5-Hartree accuracy with regard to reference four-component data. Additional tests include SCF calculations of molecular properties such as absolute contact density and contact density shifts in copernicium fluoride compounds (CnFn, n=2,4,6), as well as equation-of-motion coupled cluster calculations of X-ray core ionization energies of 5<em>d</em> and 6<em>d</em>-containing molecules where we observe an excellent agreement with reference data. To conclude, we are confident that our (e)amfX2C PCE correction models constitute a fundamental milestone towards a universal and reliable relativistic two-component quantum chemical approach, maintaining the accuracy of the parent four-component one at a fraction of its computational cost.</p>

opencc-by-4.0Apr 2022View details →
zenodo36/100

Direct evidence of the pitch angle scattering of relativistic electrons induced by EMIC waves

<p>High rate MagEIS data for the submitted paper &quot;Direct evidence of the pitch angle scattering of relativistic electrons induced by EMIC waves&quot;</p>

opencc-by-4.0Sep 2019View details →
zenodo36/100

Relativistic electron model in the outer radiation belt using a neural network approach

<p>This dataset includes the models, dataset, and extra figures for the paper titled</p> <p>Relativistic electron model in the outer radiation belt using a neural network approach</p> <p>&nbsp;</p>

opencc-by-4.0Sep 2021View details →
zenodo36/100

The circulation of relativistic electrons injected by radio galaxies in galaxy groups

<p>Remote talk describing the latest simulations on the injection, propagation and energy evolution of relativistic electrons released into the intracluster/group medium by the activity of radio galaxies.</p> <p>Based on these publications:</p> <p>https://ui.adsabs.harvard.edu/abs/2023A%26A...669A..50V/abstract</p> <p>https://ui.adsabs.harvard.edu/abs/2021A%26A...653A..23V/abstract</p>

opencc-by-4.0Jan 2023View details →
zenodo32/100

Data for The principal role of chorus ducting for night-side relativistic electron precipitation

<p>Data for Figure 2~4 in paper "The principal role of chorus ducting for night-side relativistic electron precipitation".</p>

opencc-by-4.0Apr 2024View details →

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