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Ultrafast equilibration of excited electrons in dynamical simulations

Zhibin Lin1 and Roland E Allen

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In our density-functional-based simulations of materials responding to femtosecond-scale laser pulses, we have observed a potentially useful phenomenon: the excited electrons automatically equilibrate to a Fermi–Dirac distribution within ~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 as input for studies on larger lengths and timescales.


PACS

71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons

05.30.Fk Fermion systems and electron gas

73.63.Fg Nanotubes

78.47.-p Spectroscopy of solid state dynamics

71.30.+h Metal-insulator transitions and other electronic transitions

82.60.-s Chemical thermodynamics

Subjects

Quantum gases, liquids and solids

Condensed matter: electrical, magnetic and optical

Nanoscale science and low-D systems

Statistical physics and nonlinear systems

Chemical physics and physical chemistry

Dates

Issue 48 (2 December 2009)

Received 30 July 2009, in final form 18 October 2009

Published 6 November 2009



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