We present an approach to the generation of highly accurate pseudo-atomic orbital (PAO) basis sets, and test them on a wide variety of systems. We show that basis sets comparable to converged plane wave accuracy can be generated automatically. It is available on arXiv
 Japanese Journal of Applied Physics 58, 100503 (2019) DOI:10.7567/1347-4065/ab45af
This entry was posted on 2019/10/1.