Level set topology of the nuclear charge space and the electronic energy functional
Paul G. Mezey · International Journal of Quantum Chemistry · 1982
Abstract Electronic energy level set topologies in the abstract nuclear charge space Z of molecular systems are defined and analyzed. Two theorems, one on the general convexity of level sets in Z, another on homotopies of boundaries of level sets, induced by nuclear geometry variations in the nuclear configuration space R, are proven. The applications of the two theorems are illustrated by examples of various molecules and ions.