Understanding and reducing errors in density functional calculations

Min Cheol Kim, Eunji Sim, Kieron Burke

Research output: Contribution to journalArticle

136 Citations (Scopus)

Abstract

We decompose the energy error of any variational density functional theory calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations the density-driven error dominates. Examples range from calculations of electron affinities to preferred geometries of ions and radicals in solution. In these abnormal cases, the error in density functional theory can be greatly reduced by using a more accurate density. A small orbital gap often indicates a substantial density-driven error.

Original languageEnglish
Article number073003
JournalPhysical review letters
Volume111
Issue number7
DOIs
Publication statusPublished - 2013 Aug 15

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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