Tractable non-local correlation density functionals for flat surfaces and slabs
arXiv:cond-mat/0001429 · doi:10.1103/PhysRevB.62.6997
Abstract
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate the resulting expressions in the case of flat surfaces, a method leading to an order reduction in computational complexity, is presented. Results for the interaction of two parallel jellium slabs are shown to agree with those of a recent RPA calculation (J.F. Dobson and J. Wang, Phys. Rev. Lett. 82, 2123 1999). The method is easy to use; its input consists of the electron density of the system, and we show that it can be successfully approximated by the electron densities of the interacting fragments. Results for the surface correlation energy of jellium compare very well with those of other studies. The correlation-interaction energy between two parallel jellia is calculated for all separations d, and substantial saturation effects are predicted.
10 pages, 6 figures
Cited by in corpus (40)
- Van der Waals Density Functional for General Geometries
- van der Waals forces in density functional theory: The vdW-DF method
- Van der Waals Density Functional for Layered Structures
- An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
- Asymptotics of the dispersion interaction: analytic benchmarks for van der Waals energy functionals
- Nonuniversality of the dispersion interaction: analytic benchmarks for van der Waals energy functionals
- Magneto-optical properties of multilayer graphenes
- First-Principle Description of Correlation Effects in Layered Materials
- Potassium intercalation in graphite: A van der Waals density-functional study
- van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
- An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
- A van der Waals density functional for solids
- Li intercalation in graphite: a van der Waals density-functional study
- Interpretation of van der Waals density functionals
- Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
- Coarse-grained interaction potentials for polyaromatic hydrocarbons
- Vanadium pentoxide (V2O5): a van der Waals density functional study
- Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
- Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
- Dispersion corrections in graphenic systems: a simple and effective model of binding
- Many-body GW Calculations of Ground-State Properties: Quasi-2D Electron Systems and van der Waals Forces
- Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
- Calculating dispersion interactions using maximally-localized Wannier functions
- Signatures of van der Waals binding: a coupling-constant scaling analysis
- Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
- Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
- Correlation energies beyond the random-phase approximation: ISTLS applied to spherical atoms and ions
- Enhanced dispersion interaction between quasi-one dimensional conducting collinear structures
- vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
- Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density-functional formulation, and nature of steady-state forces
- The boundary element approach to Van der Waals interactions
- Density-functional theory of nonequilibrium tunneling
- A Harris-type van der Waals density functional scheme
- Efficient, long-range correlation from occupied wavefunctions only
- Comparison of the DFT and field approaches to Van der Waals interactions in planparallel geometry
- Quantum Continuum Mechanics Made Simple
- Nature of frontier quasi-particle states in nitrogen-base systems
- Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
- Van der Waals interactions of parallel and concentric nanotubes
- Modelisation of London dispersion forces by random phase approximation: methodological developments