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Related Concept Videos

Van der Waals Equation01:10

Van der Waals Equation

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...
Van der Waals Interactions01:24

Van der Waals Interactions

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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
The Van der Waals Equation01:26

The Van der Waals Equation

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...
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

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.
The de Broglie Wavelength02:32

The de Broglie Wavelength

In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Van der Waals interactions in density functional theory using Wannier functions.

Pier Luigi Silvestrelli1

  • 1Dipartimento di Fisica G. Galilei, Universita di Padova, via Marzolo 8, I-35131 Padova, Italy, and DEMOCRITOS National Simulation Center, Trieste, Italy. psil@pd.infn.it

The Journal of Physical Chemistry. A
|April 7, 2009
PubMed
Summary

This study introduces a new method to accurately calculate van der Waals interactions in density functional theory (DFT) without high computational costs. The approach uses maximally localized Wannier functions for efficient and transferable results.

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Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Quantum mechanics

Background:

  • Van der Waals interactions are crucial for molecular and condensed-matter systems.
  • Standard density functional theory (DFT) functionals often fail to accurately describe these interactions.
  • Existing corrections for van der Waals forces are typically semiempirical or computationally expensive.

Purpose of the Study:

  • To develop an accurate and efficient method for incorporating van der Waals interactions into DFT.
  • To address the limitations of current DFT functionals in describing dispersion forces.
  • To provide a transferable and computationally feasible approach for studying van der Waals phenomena.

Main Methods:

  • A novel scheme based on maximally localized Wannier functions (MLWF) was developed.
  • This method integrates the simplicity of semiempirical approaches with the accuracy of first-principles calculations.
  • Charge polarization effects are naturally incorporated within the formalism.

Main Results:

  • The proposed method demonstrates simplicity, efficiency, accuracy, and transferability.
  • Successful applications were shown for small molecules, bulk Argon, and interactions of Argon, Helium, and Hydrogen with Aluminum surfaces.
  • The approach naturally includes charge polarization effects.

Conclusions:

  • The MLWF-based scheme offers a promising solution for including van der Waals interactions in DFT.
  • It achieves a balance between computational cost and accuracy.
  • Further improvements and applications of the method are suggested for future research.