Abstract
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.
Originalsprache | Englisch |
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Aufsatznummer | 115126 |
Seitenumfang | 18 |
Fachzeitschrift | Physical Review B |
Jahrgang | 81 |
Ausgabenummer | 11 |
DOIs | |
Publikationsstatus | Veröffentlicht - 2010 |
ÖFOS 2012
- 103018 Materialphysik