Density functional results for isotropic and anisotropic multipole polarizabilities and C[sub 6],

Osinga, V.P.; van Gisbergen, S.J.A.
March 1997
Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p5091
Academic Journal
Uses time-dependent density functional response theory to obtain the Vander der Waals dispersion coefficients C[sub 6], C[sub 7] and C[sub 8]. Calculation from the multipole polarizabilities at imaginary frequencies of the two interacting molecules; Use of one of the Van der Waals energy functionals for well-separated systems.


Related Articles

  • Van der Waals effects in ab initio water at ambient and supercritical conditions. Jonchiere, Romain; Seitsonen, Ari P.; Ferlat, Guillaume; Saitta, A. Marco; Vuilleumier, Rodolphe // Journal of Chemical Physics;10/21/2011, Vol. 135 Issue 15, p154503 

    Density functional theory (DFT) within the generalized gradient approximation (GGA) is known to poorly reproduce the experimental properties of liquid water. The poor description of the dispersion forces in the exchange correlation functionals is one of the possible causes. Recent studies have...

  • Calculating dispersion interactions using maximally localized Wannier functions. Andrinopoulos, Lampros; Hine, Nicholas D. M.; Mostofi, Arash A. // Journal of Chemical Physics;10/21/2011, Vol. 135 Issue 15, p154105 

    We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the total energy of a system calculated with density-functional...

  • Long-Range van der Waals Interactions in Density Functional Theory. Alonso, J.; Mañanes, A. // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;May2007, Vol. 117 Issue 4, p467 

    The early difficulties in accounting for long-range van der Waals interactions in the framework of density functional theory (DFT) have been overcome to a certain extent in recent works by several groups, and those interactions can be computed numerically. In this paper a derivation of the...

  • Van der Waals density functional from multipole dispersion interactions. Alves de Lima, Neemias // Journal of Chemical Physics;1/7/2010, Vol. 132 Issue 1, p014110 

    We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C2m≤16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%–6% from...

  • Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions. Lu, Deyu; Nguyen, Huy-Viet; Galli, Giulia // Journal of Chemical Physics;10/21/2010, Vol. 133 Issue 15, p154110 

    We derive a power expansion of the correlation energy of weakly bound systems within the random phase approximation (RPA), in terms of the Coulomb interaction operator, and we show that the asymptotic limit of the second- and third-order terms yields the van der Waals (vdW) dispersion energy...

  • Nonlocal van der Waals density functional: The simpler the better. Vydrov, Oleg A.; Van Voorhis, Troy // Journal of Chemical Physics;12/28/2010, Vol. 133 Issue 24, p244103 

    We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and...

  • Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. Klimesˇ, Jirˇí; Michaelides, Angelos // Journal of Chemical Physics;9/28/2012, Vol. 137 Issue 12, p120901 

    Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals, and many other systems. However, an accurate description of dispersion is highly challenging, with the most widely used electronic structure technique, density...

  • On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer. Mentel, Ł. M.; Sheng, X. W.; Gritsenko, O. V.; Baerends, E. J. // Journal of Chemical Physics;11/28/2012, Vol. 137 Issue 20, p204117 

    Whereas a density functional that incorporates dispersion interaction has remained elusive to date, we demonstrate that in principle the dispersion energy can be obtained from a density matrix functional. In density matrix functional theory one tries to find suitable approximations to the...

  • Non-ideal diffusion effects, short-range ordering, and unsteady-state effects strongly influence Brownian aggregation rates in concentrated dispersions of interacting spheres. Kelkar, Aniruddha V.; Franses, Elias I.; Corti, David S. // Journal of Chemical Physics;2015, Vol. 143 Issue 7, p1 

    Brownian aggregation rates are determined for concentrated dispersions of interacting particles with Brownian dynamics (BD) simulations and various theoretical models. Using simulation results as benchmarks, the predictions of the classical Fuchs-Smoluchowski (FS) model are shown to be quite...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics