FLO-SIC & F-Electron Systems

            Systems containing f-electrons are of growing importance as new applications exploiting their unique magnetic properties are developed. However, electronic structure theories lack the efficiency or accuracy necessary to study them. Density Functional Theory (DFT) offers an appealing approach to study f-electron systems, yet self-interaction error plagues the theory’s ability to accurately model f-electrons. Additional treatment, such as FLO-SIC [1], is generally required. NRLMOL has been generalized to include f-electrons and FLO-SIC, as well as improvements in efficiency which alleviate the difficulties of FLO-SIC calculations, namely, finding FOD starting points and calculating the coulomb potential in a timely fashion. We present these improvements along with optimized FOD positions for Cs to Rn and examples of the effect of FLO-SIC on ligated f-electron systems.

 

[1] M.R. Pederson, A. Ruzsinszky and J. P. Perdew, J. Chem. Phys. 140 121103 (2014).