Theoretical Methods for Ultrafast Spectroscopy

Authors

  • Prof. Dr. Roberto Marquardt

    Corresponding author
    1. Laboratoire de Chimie Quantique, Institut de Chimie, UMR 7177 CNRS/UdS, Université de Strasbourg, 4, rue Blaise Pascal-CS90032, 67081 Strasbourg-Cedex (France)
    • Laboratoire de Chimie Quantique, Institut de Chimie, UMR 7177 CNRS/UdS, Université de Strasbourg, 4, rue Blaise Pascal-CS90032, 67081 Strasbourg-Cedex (France)
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Abstract

Time-resolved spectroscopy in the femtosecond and attosecond time domain is a tool to unravel the dynamics of nuclear and electronic motion in molecular systems. Theoretical insight into the underlying physical processes is ideally gained by solving the time-dependent Schrödinger equation. In this work, methods currently used to solve this equation are reviewed in a compact presentation. These methods involve numerical representations of wavefunctions and operators, the calculation of time evolution operators, the setting up of the Hamiltonian operators and the types of coordinates to be used hereto. The advantages and disadvantages of some methods are discussed.

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