Accurate bulk properties from approximate many-body techniques.
For ab initio electronic structure calculations, the random-phase approximation to the correlation energy is supposed to be a suitable complement to the exact exchange energy. We show that lattice constants, atomization energies of solids, and adsorption energies on metal surfaces evaluated using this approximation are in very good agreement with experiment. Since the method is fairly efficient and handles ionic, metallic, and van der Waals bonded systems equally well, it is a very promising choice to improve upon density functional theory calculations, without resorting to more demanding diffusion Monte Carlo or quantum chemical methods.
Faculty of Physics, Universität Wien, and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Wien, Austria.
Judith
J
Harl
Georg
G
Kresse