BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework
Leonardo Belpassi, Matteo De Santis, Harry M Quiney, Francesco Tarantelli, Loriano Storchi
The Journal of Chemical Physics | AMER INST PHYSICS | Published : 2020
Awarded by EC Research Innovation Action under the H2020 Programme
Part of the work was performed under the Project No. YYHPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; in particular, L.B. gratefully acknowledges the support of Dr. Adam Kirrander of the School of Chemistry (University of Edinburgh) and the computer resources and technical support provided by EPCC.