Please use this identifier to cite or link to this item:
Title: Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems
Authors: Pathak, H
Sahoo, B. K
Das, B. P
Vaval, N
Pal, S
Issue Date: Apr-2014
Publisher: The American Physical Society
Citation: Physical Review A, Vol. 89, No. 4, 042510
Abstract: We report our successful implementation of the relativistic equation-of-motion coupled-cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare-gas atoms, He-like ions, Be-like ions, along with Na+, Al+, K+, Be, and Mg. Four-component Dirac spinors are used in the calculations, and the one- and two-electron integrals are evaluated using the Dirac-Coulomb Hamiltonian. Our results are in excellent agreement with available measurements, which are taken from the National Institute of Science and Technology database. The accuracies of the calculations are estimated to be within one half of a percent for He-like and Be-like ions and 1% for the heavier systems. We also present results using the second-order many-body perturbation theory and random-phase approximation in the EOMCC framework. These results are compared with those of EOMCC at the level of single and double excitations in order to assess the role of the electron correlation effects in the intermediate schemes considered in our calculations.
???metadata.dc.rights???: © The American Physical Society
Appears in Collections:IIAP Publications

Files in This Item:
File Description SizeFormat 
Relativistic equation-of-motion coupled-cluster method:.pdf123.85 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.