Orbital projection technique to explore the materials genomes of optical susceptibilities

Abstract

The development in materials science and pharmaceutics shows that there exist some key materials genomes, i.e., certain groups of atoms with specific constituents and structures, which govern the property of a series of materials based on them. To pinpoint such materials, genomes are helpful to assemble functional units and synthesize new materials and, thus, have a profound meaning. In this work, we develop an innovative method based on the idea of projecting atomic orbitals’ wavefunction, which enables us to project every physical quantity into their orbital contribution and, thus, can be widely used to identify the materials genomes of various properties. Within this framework, we derive the expressions of the projected optical susceptibilities and exhibit a paradigm of studying the corresponding materials genomes of optical properties, especially the desired nonlinear optical materials.