Van der Waals Interactions in DFT using Wannier Functions: improved $C_6$ and $C_3$ coefficients by a new approach

Abstract

A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which is based on the simpler London expression and takes into account the intrafragment overlap of the localized Wannier functions, leads to a considerable improvement in the evaluation of the $C_6$ van der Waals coefficients, as shown by the application to a set of selected dimers. Preliminary results on Ar on graphite and Ne on the Cu(111) metal surface suggest that also the $C_3$ coefficients, characterizing molecule-surfaces van der Waals interactions are better estimated with the new scheme.

5 pages, 2 tables

References in corpus (3)

• Van der Waals interactions in DFT made easy by Wannier functions
• Van der Waals interactions at surfaces by DFT using Wannier functions
• Calculating dispersion interactions using maximally-localized Wannier functions

Cited by in corpus (17)

• Maximally localized Wannier functions: Theory and applications
• van der Waals forces in density functional theory: The vdW-DF method
• Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
• Including screening in van-der-Waals corrected DFT calculations. The case of atoms and small molecules physisorbed on graphene
• Interatomic force constants including the DFT-D dispersion contribution
• Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals-corrected Density Functional Theory
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Van der Waals Interactions in Density Functional Theory by combining the Quantum Harmonic Oscillator-model with Localized Wannier Functions
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Vibrational and dielectric properties of the bulk transition metal dichalcogenides
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Local random phase approximation with projected oscillator orbitals