Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
arXiv:cond-mat/0509426 · doi:10.1063/1.2189230
Abstract
We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as a function of monomer distance was calculated for four different substituents in a sandwich and two T-shaped configurations. In addition, we considered two methods for dealing with exchange, namely using the revPBE generalized gradient functional as well as full Hartree-Fock. Our results are compared with other methods, such as Moller-Plesset and coupled-cluster calculations, thereby establishing the usefulness of our approach. Since our density-functional based method is considerably faster than other standard methods, it provides a computational inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.
submitted to J. Chem. Phys
Cited by in corpus (14)
- van der Waals forces in density functional theory: The vdW-DF method
- Potassium intercalation in graphite: A van der Waals density-functional study
- Structural band-gap tuning in g-CN
- van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
- Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure
- Influence of van der Waals forces on the adsorption structure of benzene on silicon
- Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
- vdW-DF Study of energetic, structural, and vibrational properties of small water clusters and ice Ih
- Van der Waals interactions in the ground state of Mg(BH4)2 from density functional theory
- Structural, elastic, thermal, and electronic response of small-molecule-loaded metal organic framework materials
- Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
- Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces
- A theoretical study of the hydrogen-storage potential of (H_2)_4CH_4 in metal organic framework materials and carbon nanotubes
- Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path?