The journal aims to promote international exchange of new knowledge and recent developments in all aspects of computational materials science and engineering, featuring the most advanced mathematical modeling and numerical methodology developments. It includes all classes of materials (metals, polymers, ceramics, composites, biomaterials, nanomaterials, etc.) and their structures (functional solids, soft matter, multiphase materials, coatings, etc.). Of specific interest are the underlying physics and chemistry governing the functional elements of the materials, and these functions include (but are not limited to) structural, electronic, thermal, chemical, magnetic, optical, or a combination of any of these. Although the analytical and numerical analyses of these materials' functional elements will constitute the main highlights of this journal, important computational studies of others aspects will also be welcome, such as imperfections in materials and their resulting limitations, novel processes for advanced materials synthesis, engineering of material properties, environmental consideration in material performance, etc.