The Importance of Being Inconsistent

Adam Wasserman, Jonathan Nafziger, Kaili Jiang, Min Cheol Kim, Eun Ji Sim, Kieron Burke

Research output: Contribution to journalReview article

34 Citations (Scopus)

Abstract

We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both KohnSham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. We review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.

Original languageEnglish
Pages (from-to)555-581
Number of pages27
JournalAnnual Review of Physical Chemistry
Volume68
DOIs
Publication statusPublished - 2017 May 5

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Density functional theory
density functional theory
functionals
partitions
histories
orbitals
interactions

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Wasserman, Adam ; Nafziger, Jonathan ; Jiang, Kaili ; Kim, Min Cheol ; Sim, Eun Ji ; Burke, Kieron. / The Importance of Being Inconsistent. In: Annual Review of Physical Chemistry. 2017 ; Vol. 68. pp. 555-581.
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Wasserman, A, Nafziger, J, Jiang, K, Kim, MC, Sim, EJ & Burke, K 2017, 'The Importance of Being Inconsistent', Annual Review of Physical Chemistry, vol. 68, pp. 555-581. https://doi.org/10.1146/annurev-physchem-052516-044957

The Importance of Being Inconsistent. / Wasserman, Adam; Nafziger, Jonathan; Jiang, Kaili; Kim, Min Cheol; Sim, Eun Ji; Burke, Kieron.

In: Annual Review of Physical Chemistry, Vol. 68, 05.05.2017, p. 555-581.

Research output: Contribution to journalReview article

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AU - Wasserman, Adam

AU - Nafziger, Jonathan

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AU - Burke, Kieron

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AB - We review the role of self-consistency in density functional theory (DFT). We apply a recent analysis to both KohnSham and orbital-free DFT, as well as to partition DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using better densities. We review the history of these approaches, discuss many of their applications, and give simple pedagogical examples.

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