Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error

Junwei Lucas Bao, Ying Wang, Xiao He, Laura Gagliardi, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


Delocalization error has been singled out by Yang and co-workers as the dominant error in Kohn-Sham density functional theory (KS-DFT) with conventional approximate functionals. In this Letter, by computing the vertical first ionization energy for well separated He clusters, we show that multiconfiguration pair-density functional theory (MC-PDFT) is free from delocalization error. To put MC-PDFT in perspective, we also compare it with some Kohn-Sham density functionals, including both traditional and modern functionals. Whereas large delocalization errors are almost universal in KS-DFT (the only exception being the very recent corrected functionals of Yang and co-workers), delocalization error is removed by MC-PDFT, which bodes well for its future as a step forward from KS-DFT.

Original languageEnglish (US)
Pages (from-to)5616-5620
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number22
StatePublished - Nov 16 2017

Bibliographical note

Funding Information:
This work was supported in part by the NSF Grant CHE-1464536. J.L.B. acknowledges a Doctor Dissertation Fellowship (DDF) provided by University of Minnesota.

Publisher Copyright:
© 2017 American Chemical Society.


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