Nonhydrodynamic collective processes in molten salts: Theory and ab initio simulations

We review recent progress in theory and ab initio simulations of collective dynamics in molten salts. Main focus is made on the dispersion of nonhydrodynamic optic‐like excitations. A concept of “bare” propagating modes is used for the analysis of polarization effects on the dispersion of longitudin...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 110; no. 1; pp. 38 - 45
Main Authors Bryk, Taras, Mryglod, Ihor
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.01.2010
Subjects
ab initio molecular dynamics
collective excitations
dispersion law
molten salts
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Summary:We review recent progress in theory and ab initio simulations of collective dynamics in molten salts. Main focus is made on the dispersion of nonhydrodynamic optic‐like excitations. A concept of “bare” propagating modes is used for the analysis of polarization effects on the dispersion of longitudinal optic modes. Ab initio molecular dynamics in combination with the generalized modes approach is used for consistent calculations of collective excitations spectra in molten NaI, LiF, and RbF. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
Bibliography:ArticleID:QUA22327
istex:9323269ACFBC683BF6DFC1F5E106E61D74B77640
ark:/67375/WNG-5NG4XJRB-V
National Academy of Sciences of Ukraine
State Foundation for Fundamental Research of Ukraine - No. Φ28.2/038
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22327