Transferability of a Local Pseudopotential Based on Solid State Electron Density

Journal Of Physics-Condensed Matter 8, 287 - 302 (1996)

Transferability of a Local Pseudopotential Based on Solid State Electron Density

F. Nogueira, C. Fiolhais, J. He, J.P. Perdew, A. Rubio

Local electron - ion pseudopotentials fitted to dominant density parameters of the solid state (valence, equilibrium average electron density and interstitial electron density) have been constructed and tested for sixteen simple metals. Calculated solid-state properties present little evidence of the need for pseudopotential non-locality, but this need is increasingly evident as the pseudopotentials are transferred further from their solid-state origins. Transferability is high for Na, useful for ten other simple metals (K, Rb, Cs, Mg, Al, Ga, In, Tl, Sn, and Pb), and poor for Li, Be, Ca, Sr and Ba. In the bulk solid, we define a predictor of transferability and check the convergence of second-order pseudopotential perturbation theory for bcc Na. For six-atom octahedral clusters, we find that the pseudopotential correctly predicts self-compressions or self-expansions of bond length with respect to the bulk for Li, Na, Mg, and Al, in comparison with all-electron results; dimers of these elements are also considered. For the free atom, we examine the bulk cohesive energy (which straddles the atomic and solid-state limits), the atomic excitation energies and the atomic density. For the cohesive energy, we also present the results of the simpler stabilized jellium and universal-binding-energy-curve models. The needed non-locality or angular-momentum dependence of the pseudopotential has the conventional character, and is most strongly evident in the excitation energies.

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http://dx.doi.org/10.1088/0953-8984/8/3/008

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