February 8, 2011 | Jiří Klimeš, David R. Bowler, Angelos Michaelides
This paper evaluates the performance of van der Waals density functionals (vdW-DF) for calculating lattice constants, bulk moduli, and atomization energies of solids. The original vdW-DF method overestimates lattice constants and binding distances, similar to its performance in gas-phase dimers. However, modified vdW functionals such as optB88-vdW and optB86b-vdW show improved accuracy compared to PBE or PBEsol. These functionals yield smaller errors in lattice constants and atomization energies, with optB86b-vdW performing particularly well. The study also highlights the importance of non-local correlations for materials with large polarizability, such as alkali metals and alkali halides. The results show that the optimized vdW functionals significantly improve the description of cohesive properties for these materials. The study compares the performance of various vdW functionals, including revPBE-vdW, rPW86-vdW2, optPBE-vdW, optB88-vdW, and optB86b-vdW, against PBE and PBEsol. The results indicate that the optimized functionals provide better accuracy for lattice constants, bulk moduli, and atomization energies, especially for materials where dispersion forces are significant. The study also discusses the computational implementation of the vdW-DF method in VASP and the results for a range of solids, including metals, ionic, and covalent materials. The findings suggest that the vdW-DF method, particularly the optimized versions, is a promising approach for accurately describing the properties of solids with dispersion interactions.This paper evaluates the performance of van der Waals density functionals (vdW-DF) for calculating lattice constants, bulk moduli, and atomization energies of solids. The original vdW-DF method overestimates lattice constants and binding distances, similar to its performance in gas-phase dimers. However, modified vdW functionals such as optB88-vdW and optB86b-vdW show improved accuracy compared to PBE or PBEsol. These functionals yield smaller errors in lattice constants and atomization energies, with optB86b-vdW performing particularly well. The study also highlights the importance of non-local correlations for materials with large polarizability, such as alkali metals and alkali halides. The results show that the optimized vdW functionals significantly improve the description of cohesive properties for these materials. The study compares the performance of various vdW functionals, including revPBE-vdW, rPW86-vdW2, optPBE-vdW, optB88-vdW, and optB86b-vdW, against PBE and PBEsol. The results indicate that the optimized functionals provide better accuracy for lattice constants, bulk moduli, and atomization energies, especially for materials where dispersion forces are significant. The study also discusses the computational implementation of the vdW-DF method in VASP and the results for a range of solids, including metals, ionic, and covalent materials. The findings suggest that the vdW-DF method, particularly the optimized versions, is a promising approach for accurately describing the properties of solids with dispersion interactions.