Van der Waals density functional

Dion, M., Rydberg, H Schroder, E Langreth, D.C. and Lundqvist, B.l. (2004) Van der Waals Density Functional for General Geometries. Physical Review Letters, 92, 246401-1-246401-4. 

Dobson, J. F., Dinte, B. P, 1996, Constraint Satisfaction in Local and Gradient Susceptibility Approximations Application to a Van der Waals Density Functional , Phys. Rev. Lett., 16, 1780. 

Hirao and collaborators, 143,180 proposed a closely linked approach to treat weakly bound complexes in which van der Waals density functional of Langreth, Lundqvist, and collaborators provides a key ingredient. The results of the tests on model systems (He2, Ne2, and Ar2) are very encouraging. 

Dobson JF, Wang J (1999) Successful test of a seamless van der Waals density functional, Phys Rev Lett, 82 2123-2123... 

Rydberg H, Dion M, Jacobson N, Schroder E, Hyldgaard P, Simak SI, Langreth DC, Lundqvist BI (2003) Van der Waals density functional for layered structures, Phys Rev Lett, 91 126402... 

Lee K, Murray ED, Kong LZ, Lundqvist Bl, Langreth DC (2010) Higher-accuracy van der Waals density functional. Phys Rev B 82 081101... 

Vydrov OA, Van Voorhis T (2010) Nonlocal van der Waals density functional the simpler the better. J Chem Phys 133 244103... 

Fig. 1. Cohesive energies of the oligoacene series from napthtalene (2A) to pentacene (5A). Theoretical values obtained within the van-der-Waals density functional (vdW-DF), the local densiy approximation (LDA), and the generalized gradient approximation (GGA) are compared to experimental data.

Fig. 4. Left Adsorption energy of a thiophene ring on a Cu(l 10) surface calculated within the LDA, the GGA, and the van der Waals density functional [8], Right Schematic representation of the thiophene/Cu(110) adsorption.

Dion M, RydbCTg H, Schroedta- E, l.angreth D, Lundqvist B (2004) Van der Waals density functional for gencaal geometries. Phys Rev I-ett 92 246401... 

Roman-Perez G, Soler J (2009) Efficient implementation of a van der Waals density functional application to double-wall carbon nanotubes. Phys Rev Lett 103 096102... 

ThonhauserT, Cooper VR, Li S, Puzder A, Hyldgaatd P, Langreth DC (2007) Van der Waals density functional self-consistent potential and the nature of the van der Waals bond. Phys Rev B 76 125112... 

Rudenko A, Keil EJ, Katsnelson MI, Lichtenstein AI (2010) Adsorption of diatomic halogen molecules on graphene a van der Waals density functional study. Phys Rev B 82 035427 Vydrov OA, Wu Q, Voorhis TV (2008) Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. J Chem Phys 129 014106 Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrisation of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132 154104... 

Several articles on corrections of van der Waals interactions applying the seamless approach in density functional theory have appeared in the literature [47-50]. In an early article of a series, Dion et al. developed and applied a van der Waals density functional in order to treat situations for which nonlocal, long-ranged interactions, such as van der Waals (vdW) forces, were influential. The authors suggested the following form ... 

Hujo W, Grimme S (2011) Performance of the van der Waals density functional WIO and (hybrid) GGA variants for thermochemistry and noncovalent interactions. J Chem Theory Comput 7 3866-3871... 

Application of van der Waals Density Functional to an Extended System Adsorption of Benzene and Naphthalene on Graphite. 

Cooper VR (2010) Van der Waals density functional an appropriate exchange functional. Phys Rev B 81 161104... 

An alternative method is the nonlocal van der Waals density functional (vdW-DF) of Langreth and Lundqvist and coworkers (Andersson et al. 1996 Lundqvist et al. 1995). In vdW-DF, the nonlocal correlation is calculated explicitly in a non-empirical manner. It is typically used with standard GGAs like PBE or revPBE which introduces some inconsistency, as this results in an unbalanced treatment of computed interaction energies and equilibrium distances. The overall quality of vdW-DF results for typical non-covalent complexes is not better than with DFT-D but requires substantially more computation time. 

Dispersion corrections are implemented at different levels within DFT with the following suggested classification [22] (i) nonlocal van der Waals density functionals (vdW-DFs), (ii) parameterized semilocal pure (i.e., depending only on electron density) DFs (parameterized DF), (iii) functionals with an empirical FF... 

Density functionals that initially account for van der Waals interaction were being developed in the early 1990s. These early representatives were developed only to account for dispersion interaction, that is, for nonoverlapping densities. Two groups developed a functional for layered structures [54] and this led them to the development of the first functional initially accounting for van der Waals interactions, which is now called the vdW-DFl (Van der Waals density functional) [55]. 

H., Schroder, E, Hyldgaard, P., and Lundqvist, B.I, (2005) Van der Waals density functional theory with applications. Int J. Quantum Chem., 101, 599-610. 

Van der Waals density functional for layered structures. Phys. Rev. Lett, 91, 126402. 

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