Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment

N. Govind, Y. A. Wang, A. J.R. Da Silva, E. A. Carter

Research output: Contribution to journalArticle

150 Scopus citations

Abstract

We present a new embedding technique that combines density functional theory (DFT) and explicit electron-correlation techniques. We construct a periodic-DFT-based embedding potential as a local one-electron operator within more accurate electron-correlation calculations. We demonstrate how DFT calculations can be systematically improved via this procedure. We benchmark the method against nearly exact calculations with a simple model of Li2Mg2 and further corroborate it with an application to the experimentally well studied CO/Cu(111) system. Our results are in good agreement with near-full configuration interaction (CI) calculations in the former case and experimental adsorbate binding energies in the latter.

Original languageEnglish (US)
Pages (from-to)129-134
Number of pages6
JournalChemical Physics Letters
Volume295
Issue number1-2
DOIs
StatePublished - Oct 2 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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