A parallel quasi-four-component relativistic DFT implementation reaches periodic systems of 3,383 atoms with near-ideal scaling between 336 and 672 CPU cores.
Autschbach ,\ 10.1063/1.3702628 journal journal The Journal of Chemical Physics \ volume 136 ,\ pages 150902 ( year 2012 ) NoStop
1 Pith paper cite this work, alongside 301 external citations. Polarity classification is still indexing.
1
Pith paper citing it
301
external citations · OpenAlex
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals
A parallel quasi-four-component relativistic DFT implementation reaches periodic systems of 3,383 atoms with near-ideal scaling between 336 and 672 CPU cores.