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Related Concept Videos

Types of Damping01:20

Types of Damping

If the amount of damping in a system is gradually increased, the period and frequency start to become affected because damping opposes, and hence slows, the back and forth motion (the net force is smaller in both directions). If there is a very large amount of damping, the system does not even oscillate; instead, it slowly moves toward equilibrium. In brief, an overdamped system moves slowly towards equilibrium, whereas an underdamped system moves quickly to equilibrium but will oscillate about...
Damped Oscillations01:07

Damped Oscillations

In the real world, oscillations seldom follow true simple harmonic motion. A system that continues its motion indefinitely without losing its amplitude is termed undamped. However, friction of some sort usually dampens the motion, so it fades away or needs more force to continue. For example, a guitar string stops oscillating a few seconds after being plucked. Similarly, one must continually push a swing to keep a child swinging on a playground.
Although friction and other non-conservative...
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,...
Second Order systems II01:18

Second Order systems II

In an underdamped second-order system, where the damping ratio ζ is between 0 and 1, a unit-step input results in a transfer function that, when transformed using the inverse Laplace method, reveals the output response. The output exhibits a damped sinusoidal oscillation, and the difference between the input and output is termed the error signal. This error signal also demonstrates damped oscillatory behavior. Eventually, as the system reaches a steady state, the error diminishes to zero.
If  ζ...
Magnetic Damping01:17

Magnetic Damping

Eddy currents can produce significant drag on motion, called magnetic damping. For instance, when a metallic pendulum bob swings between the poles of a strong magnet, significant drag acts on the bob as it enters and leaves the field, quickly damping the motion.
If, however, the bob is a slotted metal plate, the magnet produces a much smaller effect. When a slotted metal plate enters the field, an emf is induced by the change in flux; however, it is less effective because the slots limit the...
Extraction: Partition and Distribution Coefficients01:14

Extraction: Partition and Distribution Coefficients

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 organic...

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Related Experiment Video

Updated: Jun 4, 2026

Dissipative Microgravimetry to Study the Binding Dynamics of the Phospholipid Binding Protein Annexin A2 to Solid-supported Lipid Bilayers Using a Quartz Resonator
07:11

Dissipative Microgravimetry to Study the Binding Dynamics of the Phospholipid Binding Protein Annexin A2 to Solid-supported Lipid Bilayers Using a Quartz Resonator

Published on: November 1, 2018

Effect of the damping function in dispersion corrected density functional theory.

Stefan Grimme1, Stephan Ehrlich, Lars Goerigk

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut der Universität Münster, Münster, Germany. grimmes@uni-muenster.de

Journal of Computational Chemistry
|March 4, 2011
PubMed
Summary

The damping function

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Dissipative Microgravimetry to Study the Binding Dynamics of the Phospholipid Binding Protein Annexin A2 to Solid-supported Lipid Bilayers Using a Quartz Resonator
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15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density-Functional Theory (DFT) methods are crucial for molecular energy calculations.
  • Dispersion corrections (DFT-D) are essential for accurately describing non-covalent interactions.
  • The mathematical form of damping functions in DFT-D methods influences short-range interatomic force behavior.

Purpose of the Study:

  • To evaluate the impact of different damping function formulations in DFT-D methods on computational accuracy.
  • To compare a standard "zero-damping" approach with Becke-Johnson (BJ) damping for various functionals.
  • To assess the performance of these methods across different molecular systems and interaction types.

Main Methods:

  • Extensive benchmarking on molecular energy data.
  • Testing 12 different DFT functionals with both zero-damping and BJ-damping schemes.
  • Utilizing the DFT-D3 scheme for dispersion coefficient computation.
  • Analysis of results for nonbonded distances, intramolecular dispersion, noncovalent interaction energies, and thermodynamic properties.

Main Results:

  • The mathematical form of the damping function has a minor impact on overall result quality.
  • BJ-damping shows slight advantages for nonbonded distances and intramolecular dispersion effects.
  • Both damping schemes yield similar intermolecular distances for noncovalently bonded structures.
  • BJ-damping performs slightly better for noncovalent interaction energies, especially for Hartree-Fock.
  • BJ-damping demonstrates higher accuracy for medium-range electron correlation problems.

Conclusions:

  • Both standard zero-damping and BJ-damping are generally recommendable for DFT-D calculations.
  • BJ-damping offers improved accuracy, particularly for Hartree-Fock and medium-range correlation.
  • The choice of damping function has a smaller impact than the underlying DFT functional or the dispersion effect itself.
  • BJ-damping appears to provide physically correct short-range correlation/dispersion behavior.