Unbiased materials design: the inverse problem in electronic structure calculations

由于理论、科学软件和高性能计算机的不断进步，材料电子能带结构的计算到目前为止已经是一个常规问题。从一个给定的晶体结构出发，我们可以很容易地得到它的能带结构和由它导出的所有性质，通常是非常好的近似。设计一种具有特定电子结构的晶体结构要复杂得多。最近，我们开发了一种第一原理方法，可以让我们解决逆问题。它唯一的输入是元素周期表和量子力学的基本定律，它基于遗传算法（优化化学成分）和全局结构预测方法（获得晶体结构）的组合。这个项目的主要目标是证明这种方法的可行性，通过尝试反演几个象征性材料的态密度。当然，所选的实际例子不仅具有学术意义，而且具有深刻的技术含义。如果成功，该项目将为材料设计的完全公正和即时技术铺平道路，远远超出该社区目前使用的方法。

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.