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Van der Waals Interactions01:24

Van der Waals Interactions

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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.
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Intermolecular Forces03:13

Intermolecular Forces

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Boundary Conditions for Current Density01:25

Boundary Conditions for Current Density

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Current density becomes discontinuous across an interface of materials with different electrical conductivities. The normal component of the current density is continuous across the boundary.
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

1.7K
The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...
1.7K
Density00:56

Density

14.6K
Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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Updated: Jun 1, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Dispersionless Nonhybrid Density Functional.

Atta Ur Rehman1, Krzysztof Szalewicz1

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, United States.

Journal of Chemical Theory and Computation
|January 17, 2025
PubMed
Summary
This summary is machine-generated.

A new dispersion-corrected density functional theory (DFT+D) method offers improved accuracy for calculating interaction energies. This advanced computational chemistry approach provides more reliable results than existing methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
  • Accurate description of non-covalent interactions, particularly van der Waals forces, remains a challenge in DFT.
  • Existing dispersion-corrected DFT (DFT+D) methods have limitations in accuracy and computational cost.

Purpose of the Study:

  • To develop a novel, accurate, and efficient dispersion-corrected DFT (DFT+D) method.
  • To optimize a new nonhybrid generalized gradient approximation (GGA) functional with a dispersion component.
  • To evaluate the performance of the new method against established DFT+D approaches.

Main Methods:

  • Development of a new dispersion-corrected DFT (DFT+D) method.
  • Inclusion of a nonhybrid dispersionless GGA functional and a literature-parametrized dispersion function.
  • Optimization of 9 adjustable parameters using a training set of 589 benchmark interaction energies.

Main Results:

  • The new DFT+D method achieved a mean unsigned error of 0.33 kcal/mol for interaction energies.
  • Outperformed other GGA-based DFT+D methods in accuracy.
  • Demonstrated comparable or superior performance to more computationally expensive meta-GGA and hybrid DFT+D functionals.
  • The dispersion energy component accurately reflects true dispersion energy across intermolecular separations.

Conclusions:

  • The developed DFT+D method represents a significant advancement in computational chemistry for describing non-covalent interactions.
  • Offers a balance of high accuracy and efficiency, making it suitable for various applications.
  • Provides a more accurate representation of dispersion energies compared to existing DFT+D methods.