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Density functional method based on wavelets for quantum classical systems

Chuev, G N and Fedorov, M V (2004) Density functional method based on wavelets for quantum classical systems. International Journal of Quantum Chemistry, 100 (4). pp. 539-547. ISSN 0020-7608

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Abstract

Discrete wavelets are applied to calculate distribution functions of quantum classical system treated by the density functional method. The Coifman basis set is used for approximating the correlation functions and the minimization of the free energy functional of the system. The scheme is applied to calculate properties of coupled hydrated electrons. The quality of approximation is verified by calculations of the solvation energy of the single hydrated electron and bipolaron. (C) 2004 Wiley Periodicals, Inc.

Item type: Article
ID code: 35690
Keywords: density functional theory, hydration, solvated bipolaron, wavelets, pair correlation-functions, bipolarons, fluids, Physics
Subjects: Science > Physics
Department: Faculty of Science > Physics
Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 08 Nov 2011 15:12
    Last modified: 17 Jul 2013 11:21
    URI: http://strathprints.strath.ac.uk/id/eprint/35690

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