Trends in computational materials science based on density functional theory

Abstract

This review deals with computational treatments of subatomic levels of matter based on density functional theory (DFT), and tries to identify several current trends, which are largely consequences of the ever-increasing power of computers, which has substantially extended the performance of conventional DFT beyond its original scope. This review mainly focuses on the conceptual outline, rather than on lines of equations, highlighting several examples of calculations for each topic. It should be noted that these issues are hardly new to leading groups in the field, but certainly are for materials people in general. It should also be noted that the on-going efforts will continue and lead to a larger system size, a longer time scale, a higher accuracy, and a better efficiency of calculation for years to come.