UKRmol+: a suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method

DOI10.1016/j.cpc.2019.107092OpenAlexW2993009962WikidataQ126575289 ScholiaQ126575289MaRDI QIDQ2698859

Jimena D. Gorfinkiel, Jakub Benda, Zdeněk Mašín, Jonathan Tennyson, Alex G. Harvey

Publication date: 25 April 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1908.03018

zbMATH Keywords

scattering\(R\)-matrixphotoionizationtransition moments

Mathematics Subject Classification ID

Biology and other natural sciences (92-XX) Quantum theory (81-XX)

Related Items (3)

A multi-center quadrature scheme for the molecular continuum ⋮ Tiresia: a code for molecular electronic continuum states and photoionization ⋮ The R-matrix formalism for two-particle scattering problems

Uses Software

• ARPACK

Cites Work

• Unnamed Item
• A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix
• GTOBAS: Fitting continuum functions with Gaussian-type orbitals
• Differential cross sections for electron/positron scattering from polyatomic molecules
• \(R\)-matrix theory of atomic collisions. Application to atomic, molecular and optical processes.
• SLEPc
• Algorithm 670: a Runge-Kutta-Nyström code
• ARPACK Users' Guide

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