Van der Waals Density Functional for Layered Structures

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Abstract
Understanding of biostructures, soft matter, and other abundant sparse systems calls for accounts of both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal version of the functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M. Dion, Phys. Rev. B 62, 6997 (2000)] of density-functional theory (DFT) is applied here tox the layered systems graphite, boron nitride, and molybdenum sulfide to compute bond lengths, binding energies, compressibilities, and other properties of soft bonds. These key examples show that the DFT with the generalized-gradient approximation does not apply for calculating properties of sparse matter, while use of the fully nonlocal version appears to be one way to proceed.

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