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

• DOI: 10.1016/j.cplett.2009.01.072
• Publication Date: 2009-01-31T04:16:50Z
• Authors: Sahar Sharifzadeh; Patrick Huang; Emily A. Carter
• Keywords: 02 engineering and technology; 0210 nano-technology

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.