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Updated: Mar 22, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Quasimomentum-Space Image for Ultrafast Melting of Silicon
Tobias Zier1, Eeuwe S Zijlstra1, Martin E Garcia1
1Theoretische Physik, Universität Kassel and Center for Interdisciplinary Nanostructure Science and Technology (CINSaT), Heinrich-Plett-Str. 40, 34132 Kassel, Germany.
Abstract:
By exciting electron-hole pairs that survive for picoseconds strong femtosecond lasers may transiently influence the bonding properties of semiconductors, causing structure changes, in particular, ultrafast melting. In order to determine the energy flow during this process in silicon we performed ab initio molecular dynamics simulations and an analysis in quasimomentum space. We found that energy flows very differently as a function of increasing excitation density, namely, mainly through long wavelength, L-point, or X-point lattice vibrations, respectively.

