2020/05/10 by V. S. Prasannaa, B. K. Sahoo, Prasannaa, V. S. +5
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic Physics (physics.atom-ph) #Atomic and Molecular Physics #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences
paper · pdf · doi:10.48550/arxiv.2005.04745
openalex publication_date 2020/05/10 · openalex created_date 2020/05/13 · openalex updated_date 2026/07/28
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to singles and doubles excitations (RCCSD method). The effective electric fields (\cal Eeff) and molecular permanent electric dipole moments (PDMs) of SrF, BaF and mercury monohalides (HgX with X = F, Cl, Br, and I) molecules are of immense interest for probing fundamental physics. In our earlier calculations of \cal Eeff and PDMs for the above molecules, we had neglected the non-linear terms in the property evaluation expression of the RCCSD method. In this work, we demonstrate the roles of these terms in determining above quantities and their computational time scalability with number of processors of a computer. We also compare our results with previous calculations that employed variants of RCC theory as well as other many-body methods, and available experimental values.