English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

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

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.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Ghosh, Soumen1, Author           
Dutta, Achintya Kumar2, Author
de Souza, Bernardo3, Author
Berraud-Pache, Romain1, Author           
Izsák, Róbert1, Author           
Affiliations:
1Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541707              
2Indian Institute of Technology Bombay, Mumbai, India, ou_persistent22              
3Faccts, GmbH, Köln, Germany, ou_persistent22              

Content

show
hide
Free keywords: CCSD; STEOM; density; molecular properties; excited states
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2020-06-272020-08-272020-09-142020-10-01
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268976.2020.1818858
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Molecular Physics
  Abbreviation : Mol. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: London : Taylor & Francis
Pages: - Volume / Issue: 118 (19-20) Sequence Number: e1818858 Start / End Page: - Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211