DEFINITION, MATHEMATICAL EXAMPLES AND QUANTUM-CHEMICAL APPLICATIONS OF NESTED SUMMATION SYMBOLS AND LOGICAL KRONECKER DELTAS

Authors
Citation
R. Carbo et E. Besalu, DEFINITION, MATHEMATICAL EXAMPLES AND QUANTUM-CHEMICAL APPLICATIONS OF NESTED SUMMATION SYMBOLS AND LOGICAL KRONECKER DELTAS, Computers & chemistry, 18(2), 1994, pp. 117-126
Citations number
48
Categorie Soggetti
Computer Application, Chemistry & Engineering",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
ISSN journal
00978485
Volume
18
Issue
2
Year of publication
1994
Pages
117 - 126
Database
ISI
SICI code
0097-8485(1994)18:2<117:DMEAQA>2.0.ZU;2-M
Abstract
Two mathematical symbols are introduced and their applications to comp utational chemistry and to artificial intelligence are described. The first symbol is called a nested summation symbol (NSS). After a discus sion of its properties, we insist on the significance of this symbol i n developing sequential and parallel computational algorithms. Another group of symbols, related to logical expressions, are defined under t he name logical Kronecker deltas (LKDs). Application examples of the N SS and LKD technique to several computational quantum chemistry topics are given. It is shown how some standard formulae become shorter and easier to write, generalize, program and evaluate. It is emphasized th at both symbols constitute a powerful link between mathematical formal ism and programming in high level languages.