On the Origins of Spontaneous Spherical Symmetry-Breaking in Open-Shell Atoms Through Polymer Self-Consistent Field Theory
This paper presents a ring polymer self-consistent field theory model that successfully predicts the ground-state binding energies and total electron densities of neutral atoms from hydrogen to neon by enforcing the Pauli exclusion principle through polymer excluded-volume interactions, while revealing that spontaneous spherical symmetry-breaking arises from energy minimization via non-spherical density distributions despite having minimal impact on total binding energies.