Direct derivation of van der Waals force field parameters from quantum mechanical interaction energies

Article Abstract:

It is proposed that van der Waals force field parameters are difficult to determine. A method that exploits the virtually unlimited number of ab initio calculations, as compared with experimental data, and does not have to rely on unphysical combination rules used by most force fields is presented. The results indicate that ab initio calculations may be used along with experimental data to provide enough constraints to determine van der Waals potential parameters without resorting to empirical combination rules.

Ab initio agreements

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Energy ranking of molecular crystals using density functional theory calculations and an empirical van der Waals correction

Article Abstract:

A hybrid method is designed and parameterized that provides unprecedented accuracy for the structure optimization and the energy ranking of molecular crystals by combination of high level density functional theory (DFT) calculations with an empirical van der Waals correction. The results indicate that the hybrid approach provides the accuracy required for polymorph prediction.

Molecular crystals, Density functionals, Density functional theory, Properties, Structure

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Lattice dynamics of carbon chain inside a carbon nanotube

Article Abstract:

The phonon dispersion and specific heat of carbon nanowire (CNW) with comparison of single-walled carbon nanotubes (SWCN) is investigated. Due to the van der Waals interaction between the carbon tube and chain, the twisting mode upshifts to a nonzero frequency of 27 [cm.sup.-1], higher than the lowest optical phonon mode of a frequency 9 [cm.sup.-1].

Carbon, Lattice dynamics, Chemical properties

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