First principles crystal structure prediction
The last 15 years have established crystal structure prediction from electronic structure calculations as a genuine tool for materials discovery, which can interpret, guide, and sometimes correct experimental findings. In this talk I will review how this came about, how and why structure prediction works, how and why it fails, and discuss some of the ongoing efforts to increase the method’s capabilities.
2023/Jan/30 Andreas Hermann / Personal webpage by blogadmin is licensed under a Creative Commons Attribution CC BY 3.0