Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/7324
Title: Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches
Authors: Abe, M
Srinivasa Prasannaa, V
Das, B. P
Issue Date: Mar-2018
Publisher: The American Physical Society
Citation: Physical Review A, Vol. 97, No. 3, 032515
Abstract: Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.
Description: Restricted Access
URI: http://hdl.handle.net/2248/7324
ISSN: 1050-2947
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Appears in Collections:IIAP Publications

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