R. Berger, T. A. Isaev, J. L. Stuber, and S. Nahrwold
Electroweak quantum chemistry poses a challenge and an opportunity for high precision spectroscopy and theory, offering a low-energy gateway to probe the standard model of particle physics. Beyond relativistic corrections, weak interaction effects are also incorporated in this framework which induce tiny changes to molecular properties. This weak contribution is best elucidated in parity violation, where (non-identical) mirror-image molecules (enantiomers) no longer have identical ground or excited state energies. Although the magnitude of these effects is tiny, this notion of an energetic bias of one enantiomeric form over the other has revolutionized the traditional understanding of molecular chirality. Despite concerted efforts, experimental detection of parity violation effects in molecules has not yet been achieved. It is thus up to the theorists to propose viable experimental routes, identify promising molecular candidates and later interpret successful measurements. One class of compounds we are presently considering is depicted in the figure below.
Research in this field involves particle physics, nuclear physics, molecular physics and chemistry. Our focus involves the development of integrated and systematically refinable approaches which satisfy the high demand for accurate and reliable theoretical estimates. This requires in particular a delicate balance between system-wide and localized correlation and a proper account of relativistic effects. By providing a balanced treatment of these effects, we can improve the prospects to detect for the first time signals of parity violation in molecular physics by pursuing suitable candidate compounds. These developed approaches are also generally applicable to the prediction of other properties and the treatment of many-fermion systems, for example superconductivity, nuclear structure, quantum dots and molecular electronic structure.