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Quantum dynamics at the nanoscale

Date:
-
Location:
CP179
Speaker(s) / Presenter(s):
Kalman Varga (Vanderbilt)
New experimental techniques have enabled scientists to observe the
dynamics of atoms and molecules on their natural length (Angstrom) and
time (sub-femtosecond) scales. To simulate the quantum dynamics at the
nanoscale, we have developed a linear scaling, density functional theory
based atomistic computational approach that allows the study of the
behaviour of molecules, solids and nanostructures in time-dependent
external fields.   This real-space real-time density functional approach
couples the time-dependent Maxwell and Schroedinger equations, and
combined with the multidomain decomposition technique, enables the
simulation of realistic nanostructures containing thousands of atoms.
Examples will be presented for applications to study time-dependent
electron transport, laser induced field emission, radiation damage,
Coulomb explosion, laser surface interactions, attosecond imaging,
electron holography  and microscopy.