All-electron embedded correlated wavefunction theory for condensed matter electronic structure

Sahar Sharifzadeh, Patrick Huang, Emily A. Carter

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

We present an extension of our embedded configuration interaction method [P. Huang, E.A. Carter, J. Chem. Phys. 125 (2006) 084102], which models localized phenomena in metallic crystals as a finite cluster, embedded in an effective potential derived from orbital-free density functional theory. Here we extend the previous pseudopotential implementation to a frozen core, all-electron description of the background. Benchmark studies of the all-electron formulation are presented and compared with pseudopotential-based embedding for a Cu2 dimer in Cu(1 1 1) and a Co adatom on Cu(1 1 1). Although we find subtle differences between the two methods, the same conclusions are reached, thereby validating the new all-electron formulation.

Original languageEnglish (US)
Pages (from-to)347-352
Number of pages6
JournalChemical Physics Letters
Volume470
Issue number4-6
DOIs
StatePublished - Mar 5 2009

All Science Journal Classification (ASJC) codes

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

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