Photo-Excited Surface Dynamics from Massively Parallel Constrained-DFT Calculations

A. Lücke, T. Biktagirov, A. Riefer, M. Landmann, M. Rohrmüller, C. Braun, S. Neufeld, U. Gerstmann and W. G. Schmidt ()
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A. Lücke: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
T. Biktagirov: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
A. Riefer: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
M. Landmann: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
M. Rohrmüller: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
C. Braun: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
S. Neufeld: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
U. Gerstmann: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik
W. G. Schmidt: Universität Paderborn, Lehrstuhl für Theoretische Materialphysik

A chapter in High Performance Computing in Science and Engineering ' 17, 2018, pp 157-168 from Springer

Abstract: Abstract Constrained density-functional theory (DFT) calculations show that the recently observed optically induced insulator-metal transition of the In/Si(111)(8×2)/(4×1) nanowire array (Frigge et al., Nature 544:207, 2017) corresponds to the non-thermal melting of a charge-density wave (CDW). Massively parallel numerical simulations allow for the simulation of the photo-excited nanowires and provide a detailed microscopic understanding of the CDW melting process in terms of electronic surface bands and selectively excited soft phonon modes. Excited-state molecular dynamics in adiabatic approximation shows that the insulator-metal transition can be as fast as 350 fs.

Keywords: Constrained DFT; Excited-state PESs; Surface Electronic Band; Charge Density Wave (CDW); Ab Initio Molecular Dynamics (AIMD) (search for similar items in EconPapers)
Date: 2018
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DOI: 10.1007/978-3-319-68394-2_9

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