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physics.chem-ph2026★ 1 cited
Diagrammatic Monte Carlo for positron-molecule many-body theory
T. A. Scott, S. K. Gregg, D. G. Green
A diagrammatic Monte Carlo evaluation of the ladder series contributions to the correlation potential (self energy) of a positron in the field of a molecule is presented. The @…
physics.chem-ph2026
Many-body theory predictions of positron binding energies in five-membered heterocycles involving N, O, S and NH substituents
S. K. Gregg, D. G. Green
Positron binding energies and Dyson orbitals for five-membered heterocycles with N, O, S and NH substituents are predicted \emph{ab initio} via many-body theory. The positron-molec…