Electronic structure analysis of self-consistent embedding theory for quantum/molecular mechanics simulations

Abstract

The self-consistent embedding theory provides a rigorous framework for quantum/molecular mechanics simulations of materials. By using crystalline aluminum as an example, we present a critical analysis on the accuracy of the embedding theory, focusing on the electronic structure of the primary quantum mechanics region. We examine the influence of embedding potential on the structural energy, local density of states, total electronic density, and electronic states at the Fermi energy of the primary quantum system. The analysis illustrates the success and limitations of the embedding scheme in describing the electronic structure of the primary quantum region.