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Application of point‐group symmetries in chemistry and physics: A computer‐algebraic approach
Author(s) -
Fritzsche S.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20773
Subject(s) - symbolic computation , field (mathematics) , computer science , point (geometry) , homogeneous space , algebraic number , algebra over a field , chemistry , mathematics , pure mathematics , geometry , mathematical analysis
The present application of computer algebra is reviewed for its use in physical and quantum chemistry. After the rapid development of a great deal of numerical algorithms and codes during the past five decades, it is time that symbolic techniques become available in the chemical sciences. A careful implementation of such symbolic methods will make many tasks more efficient and will facilitate the investigation of many quantum systems. Following a brief account of the advantages and specific requests of applying computer algebra in chemistry and physics, emphasis is placed in this contribution on the B ETHE program, a recently developed tool for using point‐group symmetries in various fields of chemistry, including molecular spectroscopy, ligand‐field theory, and material science, or even for the construction of molecular wave functions. Besides the great promise of symbolic techniques for modern research, their merits for education are pointed out, as computer algebra systems are likely to replace the traditional program languages in the undergraduate programs of chemistry and physics. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006