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 Video

Updated: Jul 9, 2025

Conducting Hyperscanning Experiments with Functional Near-Infrared Spectroscopy
06:42

Conducting Hyperscanning Experiments with Functional Near-Infrared Spectroscopy

Published on: January 19, 2019

10.4K

Using Noncovalent Interactions to Test the Precision of Projector-Augmented Wave Data Sets.

Sirous Yourdkhani1, Jiří Klimeš1

  • 1Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Prague 2 CZ-12116, Czech Republic.

Journal of Chemical Theory and Computation
|December 1, 2023
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

214
Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...
214

You might also read

Related Articles

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

Sort by
Same author

Random-phase approximation vs Møller-Plesset perturbation theory for many-body energy contributions of hydrogen-bonded molecular solids.

The Journal of chemical physics·2025
Same author

Computation screening for incorrectly determined cocrystal structures.

Acta crystallographica Section B, Structural science, crystal engineering and materials·2025
Same author

Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene.

The Journal of chemical physics·2024
Same author

Magnetically Induced Binary Ferrocene with Oxidized Iron.

Journal of the American Chemical Society·2023
Same author

Assessment of random phase approximation and second-order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene.

The Journal of chemical physics·2023
Same author

Ferroelectric 2D ice under graphene confinement.

Nature communications·2021

Molecular dimer interactions reveal errors in projector-augmented wave (PAW) calculations. A new correction scheme significantly reduces errors in interaction energies, particularly for hydrogen-bonded dimers.

Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • The projector-augmented wave (PAW) method accelerates electronic structure calculations by approximating core electrons.
  • Understanding PAW approximations is crucial for accurate computational results.
  • Current tests using atoms or solids are insufficient to diagnose PAW error origins.

Purpose of the Study:

  • To demonstrate the utility of molecular dimer interaction energies for assessing PAW data sets.
  • To identify the origins of errors in PAW calculations.
  • To develop and evaluate a method for correcting PAW-derived interaction energies.

Main Methods:

  • Utilized molecular dimers from S22 and S66 test sets and additional dimers.
  • Analyzed the components of interaction energy errors, including short-range and long-range electrostatic contributions.

More Related Videos

Picometer-Precision Atomic Position Tracking through Electron Microscopy
15:04

Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

7.4K
Author Spotlight: Unlocking New Insights in fNIRS Studies - A Novel Framework for Inter-Brain Synchrony Analysis
05:59

Author Spotlight: Unlocking New Insights in fNIRS Studies - A Novel Framework for Inter-Brain Synchrony Analysis

Published on: October 6, 2023

2.5K

Related Experiment Videos

Last Updated: Jul 9, 2025

Conducting Hyperscanning Experiments with Functional Near-Infrared Spectroscopy
06:42

Conducting Hyperscanning Experiments with Functional Near-Infrared Spectroscopy

Published on: January 19, 2019

10.4K
Picometer-Precision Atomic Position Tracking through Electron Microscopy
15:04

Picometer-Precision Atomic Position Tracking through Electron Microscopy

Published on: July 3, 2021

7.4K
Author Spotlight: Unlocking New Insights in fNIRS Studies - A Novel Framework for Inter-Brain Synchrony Analysis
05:59

Author Spotlight: Unlocking New Insights in fNIRS Studies - A Novel Framework for Inter-Brain Synchrony Analysis

Published on: October 6, 2023

2.5K
  • Proposed and tested a correction scheme for long-range electrostatic errors.

    • Main Results:

    • Molecular dimer interaction energies effectively identify problematic PAW data sets and pinpoint error sources.
    • PAW errors in interaction energy comprise a short-range exponential decay and a long-range electrostatic component due to charge density inaccuracies.
    • The proposed correction scheme reduced interaction energy errors by over 50% on average for hydrogen-bonded dimers.

    Conclusions:

    • Molecular dimer interaction energies provide deeper insights into PAW method inaccuracies than atomic or solid-state tests.
    • The identified error components offer a pathway for improving PAW data sets.
    • The developed correction scheme offers a practical and effective way to enhance the accuracy of PAW calculations for molecular systems.