Fast computation of close-coupling exchange integrals using polynomials in a tree representation

Abstract
The semi-classical atomic-orbital close-coupling method is a well-known approach for the calculation of cross sections in ion–atom collisions. It strongly relies on the fast and stable computation of exchange integrals. We present an upgrade to earlier implementations of the Fourier-transform method.
For this purpose, we implement an extensive library for symbolic storage of polynomials, relying on sophisticated tree structures to allow fast manipulation and numerically stable evaluation. Us...

Title of program: TXINT
Catalogue Id: AEHS_v1_0

Nature of problem
Analytical calculation of one- and two-center exchange matrix elements for the close coupling method in the impact parameter model.

Versions of this program held in the CPC repository in Mendeley Data
AEHS_v1_0; TXINT; 10.1016/j.cpc.2010.10.027

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

摘要：半经典原子轨道近耦合方法是一种在离子-原子碰撞中计算截面截面率的著名方法。该方法高度依赖于交换积分的快速稳定计算。本研究对傅里叶变换方法的早期实现进行了升级。为此，我们实现了一个用于多项式符号存储的广泛库，该库依赖复杂的树结构以实现快速操作和数值稳定的评估。...

程序名称：TXINT
目录编号：AEHS_v1_0

问题性质：在碰撞参数模型中，对近耦合方法的一中心和二中心交换矩阵元素进行解析计算。

该程序版本存储在Mendeley数据中CPC程序库的版本有：AEHS_v1_0; TXINT; 10.1016/j.cpc.2010.10.027

该程序已从贝尔法斯特女王大学（1969-2018）持有的CPC程序库导入。