Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, UA-79011 Lviv, Ukraine.
J Chem Phys. 2012 Dec 14;137(22):224508. doi: 10.1063/1.4770269.
Ab initio molecular dynamics simulations and the approach of generalized collective modes are applied for calculations of spectra of longitudinal and transverse collective excitations in molten LiBr. Dispersion and damping of low- and high-frequency branches of collective excitations as well as wave-number dependent relaxing modes were calculated. The main mode contributions to partial, total, and concentration dynamic structure factors were estimated in a wide region of wave numbers. A role of polarization effects is discussed from comparison of mode contributions to concentration dynamic structure factors calculated for molten LiBr from ab initio and classical rigid ion simulations.
运用从头算分子动力学模拟和广义集体模式方法，计算了熔融 LiBr 中纵、横集体激发谱。计算了低、高频集体激发分支的色散和阻尼以及波数相关弛豫模式。在较宽的波数范围内，估计了各部分、总和浓度动态结构因子的主要模式贡献。通过比较从头算和经典刚性离子模拟计算的熔融 LiBr 浓度动态结构因子的模式贡献，讨论了极化效应的作用。
