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List NH, Coriani S, Christiansen O, et al. Identifying the Hamiltonian structure in linear response theory. J Chem Phys. 2014;140(22):224103doi: 10.1063/1.4881145.
List, N. H., Coriani, S., Christiansen, O., & Kongsted, J. (2014). Identifying the Hamiltonian structure in linear response theory. The Journal of chemical physics, 140(22), 224103. https://doi.org/10.1063/1.4881145
List, Nanna Holmgaard, et al. "Identifying the Hamiltonian structure in linear response theory." The Journal of chemical physics vol. 140,22 (2014): 224103. doi: https://doi.org/10.1063/1.4881145
List NH, Coriani S, Christiansen O, Kongsted J. Identifying the Hamiltonian structure in linear response theory. J Chem Phys. 2014 Jun 14;140(22):224103. doi: 10.1063/1.4881145. PMID: 24929370.
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J Chem Phys. 2014 Jun 14;140(22):224103. doi: 10.1063/1.4881145.

Identifying the Hamiltonian structure in linear response theory.

The Journal of chemical physics

Nanna Holmgaard List, Sonia Coriani, Ove Christiansen, Jacob Kongsted

Affiliations

  1. Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
  2. Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via Giorgieri 1, 34127 Trieste, Italy.
  3. Center for Oxygen Microscopy and Imaging, Department of Chemistry, Aarhus University, Langelandsgade 140, Aarhus, 8000, Denmark.

PMID: 24929370 DOI: 10.1063/1.4881145

Abstract

We present a unifying framework for linear response eigenvalue equations that encompasses both variational Hartree-Fock and Kohn-Sham density functional theory as well as non-variational coupled-cluster theory. The joint description is rooted in the so-called Hamiltonian structure of the response kernel matrices, whose properties permit an immediate identification of the well-known paired eigenvalue spectrum describing a molecule in the isolated state. Recognizing the Hamiltonian structure underlying the equations further enables a generalization to the case of a polarizable-embedded molecule treated in variational and, in particular, in non-variational theories.

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