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Semiclassical simulations in materials science
Author(s) -
Jiang ChenWei,
Zhou Xiang,
Lin Zhibin,
Xie RuiHua,
Li FuLi,
Gao Meng,
Allen Roland E.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147141
Subject(s) - semiclassical physics , electron , physics , kinetic energy , excited state , femtosecond , atomic physics , statistical physics , chemistry , laser , quantum mechanics , quantum
Abstract 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.