Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.
Journal of Chemical Physics 108, 4060–4069 (1998) https://doi
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A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinors
Develops and implements a unified collinear/non-collinear formalism in four-component Dirac-Kohn-Sham theory with G-spinors, benchmarked on open-shell hydrides and showing improved H2 dissociation behavior.