Van der Waals density

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.

Van der Waals Density Fnnctional Theory with applications . International Journal of Quantum Chemistry, 101, 599 (2005). 

Dobson J (1998) Prospects for a van der Waals density fiuictionaL Int J Quantum Chem 69 615... 

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 ... 

Table 7.1. Mean atomic mass, van derWaals radius and van der Waals density of the elements of...

Rationalize the shape of the profile/(x) = tanh (x/ ) from the Van der Waals density profile at a gas-liquid interface. Hint use the relation between the order parameter and the density profile. 

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. 

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