A coupled-cluster approach to polarizabilities: Computational aspects

Article type: Research Article

Authors: Sahoo, B.K.^{a; *} | Das, B.P.^b | Chaudhuri, R.K.^b | Mukherjee, D.^c

Affiliations: [a] Max-Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, D-01187 Dresden, Germany | [b] Non-Accelerator Particle Physics Group, Indian Institute of Astrophysics, Bangalore-34, India | [c] Department of Physical Chemistry, Indian Association for Cultivation of Science, Kolkata – 700 032, India

Correspondence: [*] Corresponding author. E-mail: bijaya@mpipks-dresden.mpg.de.

Abstract: We present ab initio calculations of both the dipole and quadrupole polarizabilities within the framework of the relativistic coupled-cluster theory. We directly solve the first order perturbed equation arising from a general one-electron perturbation, thereby avoiding an explicit summation over intermediate states. This method can be applied to a wide range of problems including the high precision calculations of very small but finite parity non-conserving and CP violating amplitudes. We discuss in detail the computational methods used in the calculations and investigate the trends of electron correlation effects for the dipole and quadrupole polarizabilities.

Keywords: Ab initio method, polarizability

DOI: 10.3233/JCM-2007-7104

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 7, no. 1, pp. 57-74, 2007