Related Experiment Video
Updated: Jan 25, 2026

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials
Published on: July 18, 2025
van der Waals interactions in DFT using Wannier functions without empirical parameters
Pier Luigi Silvestrelli1, Alberto Ambrosetti1
1Dipartimento di Fisica e Astronomia "G. Galilei," Università di Padova, via Marzolo 8, I-35131 Padova, Italy and CNR-IOM Democritos, via Bonomea 265, I-34136 Trieste, Italy.
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 MLWF 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.
Related Concept Videos
Van der Waals Interactions
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Relation of DFT to z-Transform
To understand how the DFT works, it's helpful to consider the z-transform, which is a method for representing discrete sequences in the complex frequency domain. The z-transform involves summing the...
Protein Folding

