The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation

Abstract
VOLSCAT is a computer program which implements the Single Center Expansion (SCE) method to solve the scattering equation for the elastic collision of electrons/positrons off molecular targets. The scattering potential needed is calculated by on-the-fly calls to the external SCELib library for molecular properties, recently ported to GPU computing environment and ClearSpeed platforms, and made available by means of an Application Program Interface (SCELib-API) which is also provided with the V...

Title of program: VOLSCAT V1.0
Catalogue Id: AEEW_v1_0

Nature of problem
In this set of codes an efficient procedure is implemented to calculate partial cross section for the scattering between an electron/positron and a molecular target as a function of the collision energies.

Versions of this program held in the CPC repository in Mendeley Data
AEEW_v1_0; VOLSCAT V1.0; 10.1016/j.cpc.2009.07.013

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
VOLSCAT是一款实现了单中心展开（Single Center Expansion, SCE）方法的计算机程序，用于求解电子/正电子与分子靶弹性碰撞的散射方程。所需的散射势通过实时调用外部SCELib库计算分子性质，该库近期已移植至GPU计算环境及ClearSpeed平台，并通过配套的应用程序接口（Application Program Interface, SCELib-API）提供相关功能，该接口也随V...

程序名称：VOLSCAT V1.0
目录编号：AEEW_v1_0

问题描述
本程序套件实现了一套高效计算流程，可根据碰撞能量计算电子/正电子与分子靶之间的散射分截面。

存放在Mendeley Data的CPC程序库中的该程序版本：
AEEW_v1_0; VOLSCAT V1.0; 10.1016/j.cpc.2009.07.013

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019）