Long-range electron correlation effects, such as dispersion (van der Waals) interactions, present a challenge for density functional theory (DFT) methods. Typical local and semilocal correlation functionals completely miss long-range dispersion correlations. In a promising new class [1-3] of explicitly nonlocal correlation functionals, dispersion interactions are described in a rigorous, seamless, and general fashion. These nonlocal functionals use only the electron density as input and include no explicit orbital dependence. As a result, they are computationally inexpensive, their self-consistent implementation is straightforward, and analytic forces are readily available. Our recent nonlocal correlation functional [3] has a particularly simple and well-behaved form, and performs well in combination with accurate exchange models. [1] M. Dion et al. Phys.Rev.Lett. 92, 246401 (2004).[2] O.A. Vydrov and T. Van Voorhis, J.Chem.Phys. 130, 104105 (2009).[3] O.A. Vydrov and T. Van Voorhis, Phys.Rev.Lett. 103, 063004 (2009).

Nonlocal density functionals for treating long-range correlations

240th National Meeting (2010)

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