Many-Body Theory Calculations of Positron Scattering and Annihilation in H${}_2$, N${}_2$ and CH${}_4$

Abstract

The recently developed ab initio many-body theory of positron molecule binding [J. Hofierka et al., Nature, 606, 688 (2022)] is combined with the shifted pseudostates method [A. R. Swann and G. F. Gribakin, Phys. Rev. A 101, 022702 (2020)] to calculate positron scattering and annihilation rates on small molecules, namely H${}_2$, N${}_2$ and CH${}_4$. The important effects of positron-molecule correlations are delineated. The method provides uniformly good results for annihilation rates on all the targets, from the simplest (H${}_2$, for which only a sole previous calculation agrees with experiment), to larger targets, where high-quality calculations have not been available.

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• Many body theory beyond GW : towards a complete description of 2-body correlated propagation
• Coupled cluster theory for positron binding in anions and polyatomic molecules
• Many-body theory predictions of positron binding energies in five-membered heterocycles involving N, O, S and NH substituents