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 Experiment Videos

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations.

Andrés Aguado1, Leonardo Bernasconi, Sandro Jahn

  • 1Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, UK OX1 3QZ.

Faraday Discussions
|October 7, 2003
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Vibrational and Structural Properties of Aqueous H<sub>2</sub>SO<sub>4</sub> and Na<sub>2</sub>SO<sub>4</sub> Systems from Ambient to Supercritical Conditions: A Comparative Study between GGA(-D3) and r2SCAN Functionals.

The journal of physical chemistry. A·2026
Same author

Structural motifs of gold cluster anions with 17 to 69 atoms.

Nature communications·2026
Same author

Reactive Active Learning: An Efficient Approach for Training Machine Learning Interatomic Potentials for Reacting Systems.

Journal of chemical theory and computation·2025
Same author

Evaluating the single crystallinity of sea urchin calcite.

Acta biomaterialia·2025
Same author

Liquid Structure of Magnesium Aluminates.

Materials (Basel, Switzerland)·2025
Same author

Comprehensive Analysis of Methyl-β-D-ribofuranoside: A Multifaceted Spectroscopic and Theoretical Approach.

The journal of physical chemistry. A·2024

Developing accurate and transferable oxide potentials requires accounting for many-body effects. This study uses ab initio calculations to parameterize an aspherical ion method (AIM) potential, improving ion interaction modeling.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Accurate interatomic potentials are crucial for simulating materials.
  • Existing potentials often struggle with transferability due to complex many-body interactions in oxides.
  • Oxide ion polarization and deformation significantly impact interaction potentials.

Purpose of the Study:

  • To develop a transferable and accurate interatomic potential for oxides.
  • To parameterize the Aspherical Ion Method (AIM) potential using ab initio electronic structure calculations.
  • To improve the modeling of many-body effects in ionic materials.

Main Methods:

  • Utilized planewave Density Functional Theory (DFT) for ab initio electronic structure calculations.

Related Experiment Videos

  • Employed finite temperature simulations to generate diverse ionic configurations.
  • Transformed Kohn-Sham orbitals to localized orbitals for calculating ionic dipoles and quadrupoles.
  • Fitted AIM potential parameters to ab initio forces, stress tensor, and calculated charge densities.

    • Main Results:

    • Successfully parameterized the AIM potential by fitting to ab initio data.
    • Achieved accurate representation of ionic polarization (dipole and quadrupole moments).
    • Modeled short-range repulsive interactions based on compressed and deformed ion charge densities.
    • Demonstrated excellent transferability of the developed potential across different configurations.

    Conclusions:

    • Ab initio calculations provide a robust method for parameterizing complex interatomic potentials.
    • The AIM potential, when parameterized with ab initio data, accurately captures many-body effects in oxides.
    • This approach leads to highly transferable potentials for simulating ionic materials.