Efficient Implicit Solvation Method for Full Potential DFT.
Sinstein M, Scheurer C, Matera S, Blum V, Reuter K, Oberhofer H.
Sinstein M, et al. Among authors: blum v.
J Chem Theory Comput. 2017 Nov 14;13(11):5582-5603. doi: 10.1021/acs.jctc.7b00297. Epub 2017 Oct 13.
J Chem Theory Comput. 2017.
PMID: 28910530
In addition to our implementation of the MPE model in the FHI-aims electronic structure theory code [ Blum , V. ; Comput. Phys. Commun. 2009 , 180 , 2175 - 2196 , DOI: 10.1016/j.cpc.2009.06.022 ], we describe novel algorithms for determining equidistributed points o …
In addition to our implementation of the MPE model in the FHI-aims electronic structure theory code [ Blum , V. ; Comput. Phys …