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.
Identifying the Hamiltonian structure in linear response theory
CORIANI, Sonia;
2014-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
