Name: UKRMol+: UKRMol-in
Keywords: positron scattering, resonances, electron scattering, Information Systems not elsewhere classified, Computational Biology, photoionization, electron scattering, positron scattering, resonances, photoionization,, Biological Sciences not elsewhere classified

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 05 Apr 2019 English Publisher:Zenodo

Authors: Masin, Z.; Benda, J.; Harvey, A. G.; Al-Refaie, A.; Gorfinkiel, J. D.; Tennyson, J.;

doi: 10.5281/zenodo.2630496 , 10.5281/zenodo.4442407 , 10.5281/zenodo.3260835 , 10.5281/zenodo.3242343 , 10.5281/zenodo.3371125 , 10.5281/zenodo.5799110 , 10.5281/zenodo.4120705 , 10.5281/zenodo.5025567 , 10.5281/zenodo.2630495

UKRMol+: UKRMol-in

- Summary
- Subjects
- Related research
  (3)
- Metrics

Abstract

Inner region programs for the reengineered UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules (BTO/GTO continuum). Generates transition moments for the study of photon-induced processes. For a complete list of the authors who contributed to this software see https://www.ukamor.com/ and and a file in the release tarball (after release 2.0.4). Features of this version: generates necessary data to run UKRmol-out and produce data for molecular RMT calculations includes first release version of GBTOlib DENPROP now calculates all the components of the quadrupole moments between all states (that are not zero by symmetry) includes MPI-SCATCI, a parallel version of the Hamiltonian build and diagonalization includes CDENPROP, a program from the evaluation of transition moments between bound and continuum states.

Software development supported by EPSRC, CCPQ, UK-AMOR and others.

Related Organizations

Charles University
Czech Republic

Keywords

positron scattering, resonances, electron scattering, Information Systems not elsewhere classified, Computational Biology, photoionization, electron scattering, positron scattering, resonances, photoionization,, Biological Sciences not elsewhere classified

3 Research products, page 1 of 1

GBTOlib: a high-performance library for evaluation of molecular integrals
2021IsAmongTopNSimilarDocuments
UKRMol+: UKRMol-out
2019IsAmongTopNSimilarDocuments
GBTOlib: a high-performance library for evaluation of molecular integrals
2020IsAmongTopNSimilarDocuments

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	5
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Top 10%
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average