Recent advances in first principles computations in materials research

Excerpt

The growing need to understand factors that govern the properties of materials, rapid strides in theory, and the wide availability of scientific software and computing resources has lead to an explosion of theoretical and computational studies of materials. While several classes of materials modeling methods have reached high levels of maturity, first principles computational methods (the focus of this special issue) occupy a special place in today’s portfolio of materials computations. In its most general form, this brand of computations—also referred to as ab initio computations—involves solution of the quantum mechanical equations for complex many-nuclei, many-electron materials systems. The fundamental nature of this essentially parameter-free paradigm makes this approach extremely versatile, allowing for a high-fidelity treatment of a very wide class of materials at any level of dimensionality. …