title: An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach.
abstract: We show that all-electron relativistic four-component Dirac-Kohn-Sham (DKS) computations, using G-spinor basis sets and state-of-the-art density fitting algorithms, can be efficiently parallelized and applied to large molecular systems, including large clusters of heavy atoms. The performance of the parallel implementation of the DKS module of the program BERTHA is illustrated and analyzed by some test calculations on several gold clusters up to Au32, showing that calculations with more than 25 000 basis functions (i.e., DKS matrices on the order of 10 GB) are now feasible. As a first application of this novel implementation, we investigate the interaction of the atom Hg with the Au20 cluster.
authors.affiliation: Dipartimento di Chimica and I.S.T.M.-C.N.R., Università di Perugia, 06123, Italy, and ARC Centre of Excellence for Coherent X-ray Science School of Physics, The University of Melbourne, Victoria, 3010, Australia.
authors.forename: Loriano
authors.initials: L
authors.lastname: Storchi
authors.affiliation: Dipartimento di Chimica and I.S.T.M.-C.N.R., Università di Perugia, 06123, Italy, and ARC Centre of Excellence for Coherent X-ray Science School of Physics, The University of Melbourne, Victoria, 3010, Australia.
authors.forename: Leonardo
authors.initials: L
authors.lastname: Belpassi
authors.affiliation: Dipartimento di Chimica and I.S.T.M.-C.N.R., Università di Perugia, 06123, Italy, and ARC Centre of Excellence for Coherent X-ray Science School of Physics, The University of Melbourne, Victoria, 3010, Australia.
authors.forename: Francesco
authors.initials: F
authors.lastname: Tarantelli
authors.affiliation: Dipartimento di Chimica and I.S.T.M.-C.N.R., Università di Perugia, 06123, Italy, and ARC Centre of Excellence for Coherent X-ray Science School of Physics, The University of Melbourne, Victoria, 3010, Australia.
authors.forename: Antonio
authors.initials: A
authors.lastname: Sgamellotti
authors.affiliation: Dipartimento di Chimica and I.S.T.M.-C.N.R., Università di Perugia, 06123, Italy, and ARC Centre of Excellence for Coherent X-ray Science School of Physics, The University of Melbourne, Victoria, 3010, Australia.
authors.forename: Harry M
authors.initials: HM
authors.lastname: Quiney