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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 112, 2014 - Issue 5-6: Proceedings of Molecular Quantum Mechanics 2013
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Invited Article

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

Michael WormitInterdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, GermanyCorrespondence[email protected]
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,
Dirk R. RehnInterdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, GermanyView further author information
,
Philipp H.P. HarbachInterdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, GermanyView further author information
,
Jan WenzelInterdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, GermanyView further author information
,
Caroline M. KrauterInstitute of Physical Chemistry, University of Heidelberg, Heidelberg, GermanyView further author information
,
Evgeny EpifanovskyDepartment of Chemistry, University of California, Berkeley, CA, USAView further author information
&
Andreas DreuwInterdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, GermanyView further author information
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Pages 774-784 | Received 06 Sep 2013, Accepted 22 Oct 2013, Published online: 04 Mar 2014
 
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Abstract

The development of reliable theoretical methods and the provision of efficient computer programs for the investigation of optical spectra and photochemistry of large molecules in general is one of the most important tasks of contemporary theoretical chemistry. Here, we present an overview of the current features of our implementation of the algebraic diagrammatic construction scheme of the polarisation propagator, which is a versatile and robust approach for the theoretical investigation of excited states and their properties.

Acknowledgements

D.R. Rehn, J. Wenzel and C.M. Krauter are supported by the Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences.

Additional information

Funding

M. Wormit gratefully acknowledges funding by the Alexander von Humboldt foundation in terms of a Feodor-Lynen fellowship.

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