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

Sahar Sharifzadeh, Patrick Huang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


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
Issue number4-6
StatePublished - Mar 5 2009

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'All-electron embedded correlated wavefunction theory for condensed matter electronic structure'. Together they form a unique fingerprint.

Cite this