Development of QC2AS -- A Computer Algebra System for Symbolic Quantum Chemical Computations

Author

Osoekawa, Takeshi ; Mochizuki, Yuji ; Yokoyama, Kazuhiro

Author_Institution

Coll. of Sci., Rikkyo Univ., Tokyo, Japan

fYear

2011

fDate

20-23 June 2011

Firstpage

102

Lastpage

109

Abstract

This paper introduces QC2AS which is a newly designed and developed computer algebra system for symbolic quantum chemical computations. With the rapid advancement of computer, the concern with high-level model chemistry has been growing. To handle such models, it is necessary to manipulate huge algebraic formulas. QC2AS has been designed to handle algebraic formulas appeared in quantum chemistry and it provides an access to our computer algebraic techniques without knowing the background theories. In this paper, we introduce its features and the architecture with some illustrative examples. This is the first report about the development of QC2AS.

Keywords

chemistry computing; process algebra; quantum chemistry; symbol manipulation; QC2AS; computer algebra system; high level model chemistry; quantum chemistry; symbolic quantum chemical computations; Algebra; Chemicals; Computational modeling; Computers; Polynomials; Quantum computing; computational quantum chemistry; computer algebra system; electron correlation theories;

fLanguage

English

Publisher

ieee

Conference_Titel

Computational Science and Its Applications (ICCSA), 2011 International Conference on

Conference_Location

Santander

Print_ISBN

978-1-4577-0142-9

Type

conf

DOI

10.1109/ICCSA.2011.39

Filename

5959543