dc.contributor.author |
Pathak, H |
|
dc.contributor.author |
Ghosh, A |
|
dc.contributor.author |
Sahoo, B. K |
|
dc.contributor.author |
Das, B. P |
|
dc.contributor.author |
Vaval, N |
|
dc.contributor.author |
Pal, S |
|
dc.date.accessioned |
2014-10-22T06:47:16Z |
|
dc.date.available |
2014-10-22T06:47:16Z |
|
dc.date.issued |
2014-07 |
|
dc.identifier.citation |
Physical Review A, Vol. 90, No. 1, 010501 |
en |
dc.identifier.issn |
1094-1622 |
|
dc.identifier.uri |
http://hdl.handle.net/2248/6665 |
|
dc.description.abstract |
We report the implementation of the relativistic equation-of-motion coupled-cluster method to calculate the double-ionization spectra (DI-EOMCC) of the closed-shell atomic systems. This method is employed to calculate the principal valence double-ionization potential values of He and alkaline-earth-metal (Be, Mg, Ca, Sr, and Ba) atoms. Our results are compared with the results available from the NIST database and other abinitio calculations. We have achieved an accuracy of ∼0.1%, which is an improvement over the first-principles T-matrix calculations [Y. Noguchi et al., J. Chem. Phys. 123, 144112 (2005)]. We also present results using the second-order many-body perturbation theory and the random-phase approximation in the equation-of-motion framework, and these results are compared with the DI-EOMCC results. |
en |
dc.language.iso |
en |
en |
dc.publisher |
The American Physical Society |
en |
dc.relation.uri |
http://dx.doi.org/10.1103/PhysRevA.90.010501 |
en |
dc.rights |
© The American Physical Society |
en |
dc.title |
Relativistic equation-of-motion coupled-cluster method for the double-ionization potentials of closed-shell atoms |
en |
dc.type |
Article |
en |