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Phys. Rev. A 58, 1152–1161 (1998)

Effect of a thermal bath on electronic resonance decay: A numerical path-integral study

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Heiko Plöhn and Michael Thoss
Institute of Physical and Theoretical Chemistry, Technical University of Munich, D-85747 Garching, Germany

Manfred Winterstetter
II. Institute of Theoretical Physics, University of Stuttgart, D-70550 Stuttgart, Germany

Wolfgang Domcke
Institute of Theoretical Chemistry, University of Duesseldorf, D-40225 Duesseldorf, Germany

Received 5 November 1997; published in the issue dated August 1998

The effect of electron-vibrational coupling on the decay of a metastable electronic state is treated by a real-time path-integral method. The electronic resonance is described within the framework of the projection operator formalism of scattering theory. The effect of the bath is taken into account by the Feynman-Vernon influence functional technique. In this formulation, neither Born-type nor Markov-type approximations are invoked. The numerical evaluation of the time-discretized path integral is made possible by a recursive partial summation technique. This approach, which has previously been formulated for scattering amplitudes, is generalized to population probabilities that are given by a forward-backward double path integral. The performance of the method is demonstrated for model systems describing a d-wave shape resonance, which is linearly coupled to a bath with Ohmic spectral function. The effect of the bath is investigated as a function of coupling strength and temperature.

© 1998 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.58.1152
DOI:
10.1103/PhysRevA.58.1152
PACS:
34.50.-s