期刊
PHYSICAL REVIEW B
卷 87, 期 21, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.214102
关键词
-
资金
- Austrian Science Fund (FWF) [F41]
We present lattice constants and cohesive energies of alkali, alkaline earth, and transition metals using the correlation energy evaluated within the adiabatic-connection fluctuation-dissipation (ACFD) framework in the random phase approximation (RPA) and compare our findings to results obtained with the meta-GGA functional revTPSS and the gradient corrected PBE (Perdew-Burke-Ernzerhof) functional and the PBEsol functional (PBE reparametrized for solids), as well as a van der Waals (vdW) corrected functional optB88-vdW. Generally, the RPA reduces the mean absolute error in the lattice constants by about a factor 2 compared to the other functionals. Atomization energies are also on par with the PBE functional, and about a factor 2 better than with the other functionals. The study confirms that the RPA describes all bonding situations equally well including van der Waals, covalent, and metallic bonding.
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