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
    Dates:
    Date
    Event
    15 November 2004
    Published
    Keywords:density functional theory, hydration, solvated bipolaron, wavelets, pair correlation-functions, bipolarons, fluids, Physics, Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry, Condensed Matter Physics
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:08 Nov 2011 15:12
    Last modified:20 Jan 2021 19:50
    URI:https://strathprints.strath.ac.uk/id/eprint/35690
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