Efficient hybrid-symbolic methods for quantum mechanical calculations

Published: 1 January 2015| Version 1 | DOI: 10.17632/tms93yvpjd.1
T.C. Scott, Wenxing Zhang


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)



Physical Chemistry, Molecular Physics, Computational Physics, Computer Algebra System, Computational Method