Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 2, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3524336
Keywords
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Funding
- Austrian Fonds zur Forderung der wissenschaftlichen Forschung within Wissenschaftskolleg W4
- START [Y218]
- SFB VICOM [F41]
- Austrian Science Fund (FWF) [Y218] Funding Source: Austrian Science Fund (FWF)
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We introduce the hybrid functional HSEsol. It is based on PBEsol, a revised Perdew-Burke-Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their surfaces. We present lattice constants, bulk moduli, atomization energies, heats of formation, and band gaps for extended systems, as well as atomization energies for the molecular G2-1 test set. Compared to HSE, significant improvements are found for lattice constants and atomization energies of solids, but atomization energies of molecules are slightly worse than for HSE. Additionally, we present zeropoint anharmonic expansion corrections to the lattice constants and bulk moduli, evaluated from ab initio phonon calculations. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3524336]
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