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http://hdl.handle.net/2248/6665
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DC Field | Value | Language |
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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 |
Appears in Collections: | IIAP Publications |
Files in This Item:
File | Description | Size | Format | |
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PhysRevA.90.010501.pdf | 245.52 kB | Adobe PDF | View/Open |
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