Computationally tractable estimation of positron–molecule binding energies

Develop computationally efficient methods for estimating positron–molecule binding energies that address the computational challenges limiting existing ab initio theoretical approaches.

Background

Positron–molecule binding energies have been estimated using ab initio many-body theory, which incorporates important electron–positron correlations such as virtual positronium formation. Although these methods have produced promising results, their computational demands remain a significant obstacle to routine theoretical estimation. The paper presents a model-correlation-potential-based single-center expansion approach as a simpler alternative, but the broader challenge of computationally practical binding-energy estimation is explicitly identified as unresolved.