Abstract
An implementation of a massively parallel spin – orbit confi guration interaction ( PSOCI ) method is described. This is an extension of a conventional CI method that explicitly includes one-electron spin – orbit operators and certain scalar relativistic effects extracted from relativistic effective core potentials. The performance of the PSOCI code is analyzed on several large-scale computing platforms.
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Dedicated to the memory of Professor Isaiah Shavitt and published as part of the special collection of articles celebrating his many contributions.
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© 2016 Springer-Verlag Berlin Heidelberg
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Tilson, J.L., Ermler, W.C. (2016). Massively parallel spin–orbit configuration interaction. In: Shepard, R., Pitzer, R., Dunning, T. (eds) Isaiah Shavitt. Highlights in Theoretical Chemistry, vol 9. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-48148-6_8
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DOI: https://doi.org/10.1007/978-3-662-48148-6_8
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-662-48147-9
Online ISBN: 978-3-662-48148-6
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