Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects

Abstract

Parity-violating energies $E_{\mathrm{PV}}$ of the H₂X₂ (X = O, S, Se, Te, Po) molecules are reported, calculated as analytical expectation values at the relativistic coupled-cluster singles-and-doubles (CCSD) level using property-optimised basis sets. Radiative corrections to the $E_{\mathrm{PV}}$ was investigated using effective QED-potentials and found to reach a maximal value of 2.38% for H₂Po₂. However, this result depends on the choice of effective self-energy potential and may indicate limitations to their domain of validity.

GRAPHICAL ABSTRACT

Keywords:

• Relativistic quantum chemistry
• parity violation
• radiative corrections
• molecular property
• coupled cluster

Acknowledgments

This paper is dedicated to John F. Stanton, a driving force of coupled cluster theory for 35 years ! We would like to thank David Sanchez(Toulouse) and Johann Pototschnig(Vienna) for a lot of technical support. This work is part of the project molQED funded by the Agence Nationale de la Recherche (ANR, France). This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725. We are thankful to CALMIP (Calcul en Midi-Pyrénées) and LCPQ (Laboratoire de Chimie et Physique Quantiques) clusters for the additional computation time. We are also thankful to the supercomputer of ACCMS (Kyoto University) and Research Institute for Information Technology, Kyushu University (General Projects) for test calculations.

Disclosure statement

No potential conflict of interest was reported by the authors.

Notes

1 The value depends on the renormalisation scheme employed. The PDG employs the modified minimal subtraction scheme, whereas the conceptually simpler, but as such less accurate [152] CODATA value ${\sin }^2{\theta }_{\mathrm{W}}=1-(m_W/m_Z{)}^2=0.22290(30)$ [153], given explicitly in terms of the masses of the $Z^0$ and $W^{\pm }$ bosons is obtained from the on-shell scheme.

Additional information

Funding

A.S. acknowledges financial support from the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant No. 17J02767 and 20K22553, and JSPS Overseas Challenge Program for Young Researchers, Grant No. 201880193, (Agence Nationale de la Recherche) [ANR-17-CE29-0004-01].