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UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method
Computer Physics Communications ( IF 7.2 ) Pub Date : 2020-04-01 , DOI: 10.1016/j.cpc.2019.107092
Zdeněk Mašín , Jakub Benda , Jimena D. Gorfinkiel , Alex G. Harvey , Jonathan Tennyson

UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code. Key features of the implementation are the use of quantum chemistry codes such as Molpro to provide target molecular orbitals; the optional use of mixed Gaussian -- B-spline basis functions to represent the continuum and improved configuration and Hamiltonian generation. The code is described, and examples covering electron collisions from a range of targets, positron collisions and photionisation are presented. The codes are freely available as a tarball from Zenodo.

中文翻译:

UKRmol+:使用 R 矩阵方法对与电子、正电子和光子相互作用的分子中的电子过程进行建模的套件

UKRmol+ 是 UK R 矩阵电子分子散射代码的新实现。实施的主要特点是使用诸如 Molpro 之类的量子化学代码来提​​供目标分子轨道;可选使用混合高斯 - B 样条基函数来表示连续体和改进的配置和哈密顿量生成。描述了代码,并提供了涵盖来自一系列目标的电子碰撞、正电子碰撞和光离子化的示例。这些代码可以从 Zenodo 以 tarball 的形式免费获得。
更新日期:2020-04-01
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