Identifying the Hamiltonian structure in linear response theory

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

Research output: Contribution to journalJournal article

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. © 2014 AIP Publishing LLC.
Original languageEnglish
Article number224103
JournalJournal of Chemical Physics
Volume140
Issue number22
Number of pages6
ISSN0021-9606
DOIs
Publication statusPublished - 2014
Externally publishedYes

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