Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

71.0K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
71.0K
Van der Waals Equation01:10

Van der Waals Equation

6.2K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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...
6.2K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

38.9K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
38.9K
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

64.3K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
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,...
64.3K
Relation of DFT to z-Transform01:20

Relation of DFT to z-Transform

806
The Discrete Fourier Transform (DFT) is a crucial tool for analyzing the frequency content of discrete-time signals. It converts a sequence of N samples from the time domain into its corresponding sequence in the frequency domain, where each sample represents a specific frequency component.
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...
806
Protein Folding01:22

Protein Folding

127.0K
Overview
127.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Many-body van der Waals interactions beyond the dipole approximation.

The Journal of chemical physics·2021
Same author

Tunable van der Waals interactions in low-dimensional nanostructures.

The Journal of chemical physics·2021
Same author

Anomalous van der Waals-Casimir interactions on graphene: A concerted effect of temperature, retardation, and non-locality.

The Journal of chemical physics·2018
See all related articles

Related Experiment Video

Updated: Jan 25, 2026

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials
04:57

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials

Published on: July 18, 2025

1.0K

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.

The Journal of Chemical Physics
|May 3, 2019
PubMed
Summary

A new Density Functional Theory (DFT) method, DFT/vdW-WF2-x, improves van der Waals (vdW) interactions by replacing empirical parameters with Pauli repulsion estimates from Maximally Localized Wannier Functions (MLWFs). This physically grounded approach enhances vdW-bonded system descriptions.

More Related Videos

A Fabrication and Measurement Method for a Flexible Ferroelectric Element Based on Van Der Waals Heteroepitaxy
10:40

A Fabrication and Measurement Method for a Flexible Ferroelectric Element Based on Van Der Waals Heteroepitaxy

Published on: April 8, 2018

8.6K
Fabricating van der Waals Heterostructures with Precise Rotational Alignment
09:25

Fabricating van der Waals Heterostructures with Precise Rotational Alignment

Published on: July 5, 2019

10.1K

Related Experiment Videos

Last Updated: Jan 25, 2026

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials
04:57

Residue-Free Fabrication of van der Waals Heterostructures of Two-Dimensional Materials

Published on: July 18, 2025

1.0K
A Fabrication and Measurement Method for a Flexible Ferroelectric Element Based on Van Der Waals Heteroepitaxy
10:40

A Fabrication and Measurement Method for a Flexible Ferroelectric Element Based on Van Der Waals Heteroepitaxy

Published on: April 8, 2018

8.6K
Fabricating van der Waals Heterostructures with Precise Rotational Alignment
09:25

Fabricating van der Waals Heterostructures with Precise Rotational Alignment

Published on: July 5, 2019

10.1K

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Accurately describing van der Waals (vdW) interactions is crucial in Density Functional Theory (DFT) for understanding molecular and material properties.
  • Previous methods often rely on empirical parameters, limiting their physical foundation and transferability.
  • Maximally Localized Wannier Functions (MLWFs) offer a promising route for parameter-free inclusion of vdW interactions.

Purpose of the Study:

  • To introduce a novel, non-empirical implementation for vdW interactions within DFT using MLWFs.
  • To replace the empirical damping function in the DFT/vdW-WF2 method with a physically derived estimate of Pauli exchange repulsion.
  • To evaluate the performance of the new DFT/vdW-WF2-x method for vdW-bonded systems.

Main Methods:

  • Development of the DFT/vdW-WF2-x method, utilizing MLWF properties to estimate short-range Pauli exchange repulsion.
  • Application of the new method to molecular systems in the S22 database.
  • Testing the method on an argon atom interacting with graphite.

Main Results:

  • The DFT/vdW-WF2-x method provides a more physically rigorous treatment of vdW interactions compared to empirical approaches.
  • Systematic improvements in the description of vdW-bonded systems were observed across tested applications.
  • The new method demonstrates good agreement with reference data for benchmark systems.

Conclusions:

  • The DFT/vdW-WF2-x approach offers a robust and physically grounded framework for incorporating vdW interactions in DFT.
  • This non-empirical method represents a significant advancement in the accurate modeling of vdW-bonded materials and molecules.
  • The findings suggest broader applicability of MLWF-based methods for electronic structure calculations.