Identifying the Hamiltonian structure in linear response theory.
J Chem Phys
; 140(22): 224103, 2014 Jun 14.
Article
in En
| MEDLINE
| ID: mdl-24929370
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.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Chem Phys
Year:
2014
Document type:
Article
Affiliation country:
Denmark