Unbiased materials design: the inverse problem in electronic structure calculations

点击翻译按钮获取中文摘要

Due to continued advances in theory, scientific software, and high-performance computers, the calculation of the electronic band structure of materials is, by now, a routine problem. Starting from a given crystal structure we can easily obtain, often to a very good approximation, its band structure and all the properties derived from it. Unfortunately, the inverse problem, i.e., to devise a crystal structure with a certain electronic structure, is much more complicated. Recently, we developed a first principles approach that may allow us to tackle the inverse problem. Its only input is the periodic table of the elements and the basic laws of quantum mechanics, and it is based on a combination of genetic algorithms (that optimize the chemical composition) and global structural prediction methods (that obtain the crystal structure). The main objective of this project is to prove the feasibility of this approach, by trying to invert the densities of states of a few emblematic materials. Of course the actual examples chosen are not only of academic importance, but have also deep technological implications. If successful, this project would pave the way for a completely unbiased and on-the-fly technique for materials design, going far beyond the methods currently used in this community.