Density functional method based on wavelets for quantum classical systems

G N Chuev, M V Fedorov

Research output: Contribution to journalArticle

13 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)539-547
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume100
Issue number4
DOIs
Publication statusPublished - 15 Nov 2004

Keywords

  • density functional theory
  • hydration
  • solvated bipolaron
  • wavelets
  • pair correlation-functions
  • bipolarons
  • fluids

Fingerprint Dive into the research topics of 'Density functional method based on wavelets for quantum classical systems'. Together they form a unique fingerprint.

  • Cite this