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 0020-7608Full text not available in this repository. (Request a copy from the Strathclyde author)
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.
|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:||04 May 2016 20:49|