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)