Density-functional embedding using a plane-wave basis

The constrained electron-density method of embedding a Kohn-Sham system in a substrate system [first described by P. Cortona, Phys. Rev. B 44, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] is applied with a plane-wave basis and both local and nonlocal pseudopotentials. This method divides the electron density of the system into substrate and embedded electron densities, the sum of which is the electron density of the system of interest. Coupling between the substrate and embedded systems is achieved via approximate kinetic-energy functionals. Bulk aluminum is examined as a test case for which there is a strong interaction between the substrate and embedded systems. A number of approximations to the kinetic-energy functional, both semilocal and nonlocal, are investigated. It is found that Kohn-Sham results can be well reproduced using a nonlocal kinetic-energy functional, with the total energy accurate to better than 0.1 eV per atom and good agreement between the electron densities.