liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
2011 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 46, 20519-20535 p.Article in journal (Refereed) Published
Abstract [en]

The development of electronic response theory in quantum chemistry has been reviewed, starting from the early 1970s and reaching the current state-of-the-art. The general theory has been applied to the calculation of a large number of spectroscopic parameters over the years, and it has been implemented for the majority of standard electronic structure methods. Two formulations of response theory, the Ehrenfest expectation value and the quasi-energy derivative formulation, have turned into leading alternatives for the derivation of computationally tractable expressions of response functions, and they are here reviewed with an attempt to, as far as possible, leave out technical details. A set of four steps are identified as common in derivations of response functions, and the two formulations are compared along this series of steps. Particular emphasis is given to the situation when the oscillation of the weak external electromagnetic field is in resonance with a transition frequency of the system. The formation of physically sound response functions in resonance regions of the spectrum is discussed in light of the causality condition and the Kramers-Kronig relations, and it is achieved in wave function theory by means of the introduction of relaxation parameters in a manner that mimics what one sees in density matrix theory. As a working example, equations are illustrated by their application to a two-state model for para-nitroaniline including the ground and the lowest charge-transfer state in the electric dipole approximation.

Place, publisher, year, edition, pages
Royal Society of Chemistry , 2011. Vol. 13, no 46, 20519-20535 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-73365DOI: 10.1039/c1cp21951kISI: 000297071400002OAI: diva2:471320
Available from: 2012-01-02 Created: 2012-01-02 Last updated: 2012-01-02

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Norman, Patrick
By organisation
Computational Physics The Institute of Technology
In the same journal
Physical Chemistry, Chemical Physics - PCCP
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 289 hits
ReferencesLink to record
Permanent link

Direct link