Efficient hybrid-symbolic methods for quantum mechanical calculations

Abstract
We present hybrid symbolic–numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational prin...

Title of program: EVAN
Catalogue Id: AEVU_v1_0

Nature of problem
Develop and showcase general tools for analyzing and solving ab initio quantum chemistry problems, in particular an efficient means of generating an accurate and high performance optimized program for any specific problem.

Versions of this program held in the CPC repository in Mendeley Data
AEVU_v1_0; EVAN; 10.1016/j.cpc.2015.02.009

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

摘要：本项研究提出了一种混合符号-数值工具，旨在从计算机代数系统（CAS）出发，为快速原型设计和快速数值计算生成优化的数值代码。尽管其主要关注点在于H. Nakatsuji的量子化学方法，该方法对于小原子和分子已成功实现了非常精确的特征值解，但该工具具有通用性，可应用于任何基于变分原理的计算。程序名称：EVAN
目录编号：AEVU_v1_0
问题性质：开发并展示用于分析和解决初值量子化学问题的通用工具，特别是为特定问题生成准确且性能高效的优化程序的有效方法。
Mendeley数据中CPC存储库中保存的此程序的版本：AEVU_v1_0; EVAN; 10.1016/j.cpc.2015.02.009
此程序已从贝尔法斯特女王大学（1969-2018）持有的CPC程序库中导入。