Second-order Møller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties.
Results for the lattice constants, atomization energies, and band gaps of typical semiconductors and insulators are presented for Hartree-Fock and second-order Moller-Plesset perturbation theory (MP2). We find that MP2 tends to undercorrelate weakly polarizable systems and overcorrelates strongly polarizable systems. As a result, lattice constants are overestimated for large gap systems and underestimated for small gap systems. The volume dependence of the MP2 correlation energy and the dependence of the MP2 band gaps on the static dielectric screening properties are discussed in detail. Moreover, the relationship between MP2 and the G(0)W(0) quasiparticle energies is elucidated and discussed. Finally, we demonstrate explicitly that the correlation energy diverges with decreasing k-point spacing for metals.
Grüneis
Andreas
A
Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria. a0255939@unet.univie.ac.at.
Marsman
Martijn
M
Kresse
Georg
G