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Nonhydrodynamic collective processes in molten salts: Theory and ab initio simulations
Author(s) -
Bryk Taras,
Mryglod Ihor
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22327
Subject(s) - ab initio , dispersion (optics) , chemistry , ab initio quantum chemistry methods , molecular dynamics , polarization (electrochemistry) , computational chemistry , molecular physics , physics , quantum mechanics , molecule , organic chemistry
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