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

Intermolecular Forces03:13

Intermolecular Forces

74.8K
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...
74.8K
Intermolecular vs Intramolecular Forces03:00

Intermolecular vs Intramolecular Forces

100.0K
Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...
100.0K
Van der Waals Interactions01:24

Van der Waals Interactions

72.7K
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.
72.7K
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

39.7K
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.
39.7K
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

29.1K
29.1K
Intermolecular Forces in Solutions02:28

Intermolecular Forces in Solutions

40.5K
The formation of a solution is an example of a spontaneous process, a process that occurs under specified conditions without energy from some external source.
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
40.5K

You might also read

Related Articles

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

Sort by
Same author

Scalar machine learning of tensorial quantities-Born effective charges from monopole models.

The Journal of chemical physics·2026
Same author

Accurate thermophysical properties of water using machine-learned potentials.

The Journal of chemical physics·2026
Same author

Synthetic turbulence via an instanton gas approximation.

Physical review. E·2025
Same author

Equivariant machine learning of electric field gradients-Predicting the quadrupolar coupling constant in the MAPbI3 phase transition.

The Journal of chemical physics·2025
Same author

Convergence and Properties of Intrinsic Bond Orbitals in Solids.

Journal of chemical theory and computation·2025
Same author

Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules.

Nature communications·2025

Related Experiment Video

Updated: Mar 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Analytic Interatomic Forces in the Random Phase Approximation.

Benjamin Ramberger1, Tobias Schäfer1, Georg Kresse1

  • 1University of Vienna, Faculty of Physics and Center for Computational Materials Sciences, Sensengasse 8/12, 1090 Vienna, Austria.

Physical Review Letters
|March 25, 2017
PubMed
Summary
This summary is machine-generated.

We derived compact equations for Random Phase Approximation (RPA) interatomic forces by linking RPA energy derivatives to GW self-energy. This framework efficiently calculates forces and is applicable to advanced correlation energy methods.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.0K

Related Experiment Videos

Last Updated: Mar 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

5.2K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.0K

Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • The calculation of interatomic forces is crucial for understanding material properties and dynamics.
  • Existing methods for calculating forces within perturbative approaches can be computationally intensive.

Purpose of the Study:

  • To derive compact and efficient equations for interatomic forces within the Random Phase Approximation (RPA).
  • To establish a unified framework for calculating forces that incorporates position-dependent overlap operators.
  • To implement and validate these equations within the projector augmented wave (PAW) formalism.

Main Methods:

  • Relating the first derivative of energy with respect to the Green's function in RPA to the self-energy in the GW approximation.
  • Developing compact RPA force equations.
  • Implementing the formalism within the projector augmented wave (PAW) method.

Main Results:

  • Compact equations for RPA interatomic forces were derived.
  • Position-dependent overlap operators were elegantly incorporated.
  • The method was successfully applied to ab initio molecular dynamics, phonon dispersion calculations for diamond and graphite, and structural relaxations of water on boron nitride.

Conclusions:

  • The derived framework provides a concise and efficient method for calculating forces in perturbative approaches.
  • This approach is versatile and can be extended to more sophisticated approximations for correlation energy.
  • The implementation within the PAW formalism demonstrates its practical applicability to complex systems.