Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2020.590047
Abstract: We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently. First, we test the accuracy by calculating structural properties of typical… read more here.
Keywords: method based; dft method; based multiple; potential dft ... See more keywords