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Semiclassical simulations in materials science.
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Semiclassical simulations in materials science.
- 发表刊物：
- Phys. Status Solidi B
- 摘要：
- Semiclassical simulations in materials science originated with the work of Sankey, Menon, and Allen in 1985, and of Car and Parrinello that same year. Here we briefly review some recent
studies by the present authors using our method of semiclassical electron–radiation–ion dynamics (SERID). In particular, Zhou et al. and Jiang et al., respectively, determined the optimal
duration and optimal timing for a series of femtosecond-scale laser pulses to excite a specific vibrational mode in a general
chemical system. A set of such modes (or even a single characteristic mode) can be used as a ‘‘fingerprint’’ for characterizing a particular molecule or a complex in a solid. One can therefore envision many applications, ranging from fundamental studies to detection of chemical or biological agents. Lin et al. found that excited electrons automatically
equilibrate to a Fermi–Dirac distribution within roughly 100 fs, solely because of their coupling to the nuclear motion, even though the resulting electronic temperature is one to two orders
of magnitude higher than the kinetic temperature defined by the nuclear motion. Microscopic simulations like these can then provide the separate electronic and kinetic temperatures,
chemical potentials, pressures, and nonhydrostatic stresses required as input for studies on larger length and time scales.
- 合写作者：
- Chen-Wei Jiang, Xiang Zhou, Zhibin Lin et al.
- 卷号：
- 248
- 页面范围：
- 2008
- 是否译文：
- 否
- 发表时间：
- 2011-06-13
