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Proper inclusion of van der Waals (vdW) interactions in theoreticalsimulations based on standard density functional theory (DFT) is crucial todescribe the physics and chemistry of systems such as organic and layeredmaterials. Many encouraging approaches have been proposed to combine vdWinteractions with standard approximate DFT calculations. Despite many vdWstudies, there is no consensus on the reliability of vdW methods. To helpfurther development of vdW methods, we have assessed various vdW functionalsthrough the calculation of structural prop- erties at equilibrium, such aslattice constants, bulk moduli, and cohesive energies, for bulk solids,including alkali, alkali-earth, and transition metals, with BCC, FCC, anddiamond structures as the ground state structure. These results provideimportant information for the vdW-related materials research, which isessential for designing and optimizing materials systems for desired physicaland chemical properties.

Van der Waals density-functional theory study for bulk solids with BCC, FCC, and diamond structures