English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

A new density for transition properties within the similarity transformed equation of motion approach

MPS-Authors
/persons/resource/persons251063

Ghosh,  Soumen
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

/persons/resource/persons216803

Berraud-Pache,  Romain
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

/persons/resource/persons216815

Izsák,  Róbert
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

External Ressource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Ghosh, S., Dutta, A. K., de Souza, B., Berraud-Pache, R., & Izsák, R. (2020). A new density for transition properties within the similarity transformed equation of motion approach. Molecular Physics, 118(19-20): e1818858. doi:10.1080/00268976.2020.1818858.


Cite as: http://hdl.handle.net/21.11116/0000-0007-6503-4
Abstract
Similarity transformed equation of motion coupled cluster theory offers an efficient way of computing excited state energies by decoupling the space of singles from higher excitations. However, when computing properties with this method, one is left with a choice between an expensive method involving a transformation into the space of the singles and the doubles, or methods that approximate the full density. In this paper, we present a rigorous expectation value formulation of the density to compute transition properties and discuss its relation to other existing techniques. We confirm that the configuration interaction singles approximation we used in earlier studies oscillator strength values is a reliable one, but also that the current formulation provides a cost efficient improvement on it.