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[1]. We show that basis sets comparable to converged plane wave accuracy can be generated automatically. It is available on arXiv

[1] Japanese Journal of Applied Physics 58, 100503 (2019) DOI:10.7567/1347-4065/ab45af

This entry was posted on 2019/10/1.