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EnglishWe 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 polarizableembedded molecule treated in variational and, in particular, in non-variational theories.
| Titolo: | Identifying the Hamiltonian structure in linear response theory | |
| Autori: | ||
| Data di pubblicazione: | 2014 | |
| Rivista: | ||
| 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 polarizableembedded molecule treated in variational and, in particular, in non-variational theories. | |
| Handle: | http://hdl.handle.net/11368/2806524 | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1063/1.4881145 | |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |
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