Second-order Moller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

Autor(en)

Andreas Grüneis, Martijn Marsman, Georg Kresse

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Journal

Journal of Chemical Physics

Band

133

Anzahl der Seiten

11

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.3466765

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/84837853-0210-422c-8243-1dd045f52eb2