top of page
Assessing the Quality of the Random Phase Approximation for Lattice Constants and Atomization Energies of Solids
J Harl, L Schimka, and G Kresse
Phys. Rev. B 81, 115126 (2010)
We present lattice constants, bulk moduli, and atomization energies of solids using the correlation energy evaluated within the adiabatic connection fluctuation-dissipation framework and applying the random-phase approximation. Recently, we have shown [Phys. Rev. Lett. 103 056401 (2009)] that geometrical properties and heats of formation are well described within this approximation. We extend this study to a larger set of materials and focus on the treatment of metals and the effect introduced by the frozen-core approximation.
bottom of page