Affiliation:
1. Los Alamos National Laboratory , P.O. Box 1663, Los Alamos, New Mexico 87545
Abstract
The ability to predict the chemical and physical properties of a material is directly related to the structure and interactions of its electrons. For materials comprised of f-block elements (the lanthanides and actinides found in the last two rows of the periodic table), the complexity of electronic structure has presented great difficulty in understanding, modeling, and predicting material properties. The complexity of multiconfigurational ground state electronic structures is illustrated herein by the combinatorics of electron permutations within individual and cumulative occupancy configurations. A non-integer orbital occupancy representation of multiconfigurational ground states is described for superposition mixing between multiple near-energy degenerate occupancy configurations and generalized in such a way that established ground states are returned by approximation for elements with less-complex electronic structures. By considering the occupancy configurations as statistical mechanics macrostates, and the permutations of electrons as statistical mechanics microstates within those macrostates, an over-approximation of entropy for multiconfigurational elemental ground state electronic structures has been calculated.
Funder
U.S. Department of Energy
Subject
Electrical and Electronic Engineering,Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Networks and Communications,Condensed Matter Physics,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials