Van der Waals Interactions in DFT using Wannier Functions without empirical parameters

Abstract

A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the previous DFT/vdW-WF2 method, in the present DFT/vdW-WF2-x approach, the empirical, short-range, damping function is replaced by an estimate of the Pauli exchange repulsion, also obtained by the MLWFs properties. Applications to systems contained in the popular S22 molecular database and to the case of an Ar atom interacting with graphite, and comparison with reference data, indicate that the new method, besides being more physically founded, also leads to a systematic improvement in the description of vdW-bonded systems.

3 figures. arXiv admin note: text overlap with arXiv:1111.6737, arXiv:1305.7035, arXiv:1603.08667

References in corpus (23)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Van der Waals Density Functional for General Geometries
• Maximally-localized generalized Wannier functions for composite energy bands
• Van der Waals density functionals applied to solids
• A Higher-Accuracy van der Waals Density Functional
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• Nonlocal van der Waals density functional: The simpler the better
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• van der Waals forces in density functional theory: The vdW-DF method
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• Van der Waals density functional: an appropriate exchange functional
• Van der Waals Energies in Density Functional Theory
• A Materials Perspective on Casimir and van der Waals Interactions
• Ab-initio transport properties of nanostructures from maximally-localized Wannier functions
• Van der Waals interactions in DFT made easy by Wannier functions
• Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius
• Including screening in van-der-Waals corrected DFT calculations. The case of atoms and small molecules physisorbed on graphene
• Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals-corrected Density Functional Theory
• Van der Waals interactions at surfaces by DFT using Wannier functions
• Van der Waals Interactions in DFT using Wannier Functions: improved $C_6$ and $C_3$ coefficients by a new approach
• Van der Waals Interactions in Density Functional Theory by combining the Quantum Harmonic Oscillator-model with Localized Wannier Functions
• Calculating dispersion interactions using maximally-localized Wannier functions

Cited by in corpus (3)

• Four-Dimensional Scaling of Dipole Polarizability in Quantum Systems
• Quantum-Mechanical Force Balance Between Multipolar Dispersion and Pauli Repulsion in Atomic van der Waals Dimers
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach