6533b853fe1ef96bd12ac076

RESEARCH PRODUCT

The Nonlocal Correlation Density Functional VV10

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Abstract In this chapter, we review the most relevant attempts to merge the Vydrov and van Voorhis nonlocal density-dependent functional kernel (VV10) with modern density functionals to accurately describe van der Waals interactions with a reasonable computational cost. The chapter is organized by providing first an introduction of the relevance of van der Waals interactions and the difficulties of common density functionals to describe these forces. Second, the historical developments that eventually give rise to the most modern formulation of the nonlocal density functional VV10 are briefly addressed. Then, an overview of its technical formulation, adjustable parameters, and implementation considerations is given, complemented with recent high-throughput benchmark studies of this approximation, necessarily on dispersion-dominated training databases, which are carefully analyzed to highlight its accuracy versus computational trade-offs. We then guide the reader through the behavior of different rungs of density functionals when they are systematically coupled to the nonlocal VV10 term. A detailed overlook of the most important applications in which the VV10 functional has been applied is undertaken. Finally, a “roadmap” for future improvements of the VV10-type nonlocal approach is presented.