Mean field phase diagrams for one-electron molecules

PABLO SERRA; SABRE KAIS

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 1997 vol. 30 p. 1483 - 1493

0022-3697

We describe a simple model for symmetry breaking of electronic structureconfigurations of one-electron systems. This model involves generalizing the problem to D-dimensional space and finding the solution at D → ∞, a semiclassical limit which can besolved exactly. The large-D limit model reduces the problem to a variational calculation whichis equivalent to mean-field theories of critical phenomena in statistical mechanics. We showthat symmetry breaking of electronic structure configurations can be described as standard phasetransitions. Rich phase diagrams with multicritical points are reported for both linear and planarone-electron systems.