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Time-Dependent Density-Functional TheoryConcepts and Applications$
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Carsten A. Ullrich

Print publication date: 2011

Print ISBN-13: 9780199563029

Published to Oxford Scholarship Online: December 2013

DOI: 10.1093/acprof:oso/9780199563029.001.0001

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(p.1) 1 Introduction
Time-Dependent Density-Functional Theory

Carsten A. Ullrich

Oxford University Press

This introductory chapter begins with a general survey of time-dependent phenomena. It gives an overview of the relevant time scales for fast processes, spanning twenty orders of magnitude, ranging from subatomic processes to electronic processes, nuclear motion, and biochemical kinetics. Time-dependent density-functional theory is concerned with electronic excitation processes, coupled with nuclear motion. These processes span a time scale from a few attoseconds up to a few hundred picoseconds. Time-dependent density-functional theory describes the quantum behaviour of electronic systems that are not in the ground state. Several examples are discussed, such as photoabsorption of small molecules, pump-probe spectroscopy of ultrafast valence electron dynamics, and nonequilibrium transport through a DNA molecular junction. The chapter closes with a preview and guide to this book.

Keywords:   subatomic processes, electronic excitations, nuclear motion, biochemical kinetics, photoabsorption, pump-probe experiments, spectroscopy, nanoscale molecular transport, ground state

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