Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems

Niranjan Govind, Yan Alexander Wang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

179 Scopus citations

Abstract

A first-principles embedding theory that combines the salient features of density functional theory (DFT) and traditional quantum chemical methods is presented. The method involves constructing a DFT-based embedding potential and then using it as a one-electron operator within a very accurate ab initio calculation. We demonstrate how DFT calculations can be systematically improved via this procedure. The scheme is tested using two closed shell systems, a toy model Li2Mg2, and the experimentally well characterized CO/Cu(111) system. Our results are in good agreement with near full configuration interaction calculations in the former case and experimental adsorbate binding energies in the latter. This method provides the means to systematically include electron correlation in a local region of a condensed phase.

Original languageEnglish (US)
Pages (from-to)7677-7688
Number of pages12
JournalJournal of Chemical Physics
Volume110
Issue number16
DOIs
StatePublished - Apr 22 1999
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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