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

Computational strategies for a four-component Dirac-Kohn-Sham program: implementation and first applications.

Leonardo Belpassi1, Francesco Tarantelli, Antonio Sgamellotti

  • 1Dipartimento di Chimica e Istituto Consiglio Nazionale delle Ricerche (CNR) di Scienze e Tecnologie Molecolari (ISTM), Università di Perugia, Perugia 06123, Italy. belp@thch.unipg.it

The Journal of Chemical Physics
|May 28, 2005
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

On optimisation of Paganin's method for propagation-based X-ray phase-contrast imaging and tomography.

Journal of microscopy·2026
Same author

Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac-Kohn-Sham Theory: Solvation of Lead Halides.

Journal of chemical theory and computation·2026
Same author

Signal-to-noise and spatial resolution in in-line imaging. 3. Optimization using a simple model.

Journal of synchrotron radiation·2026
Same author

Computational Understanding of Catalyst Design: Palladium Pincer Complexes for Carbon Dioxide Hydrogenation.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Signal-to-noise and spatial resolution in in-line imaging. 2. Phase-contrast tomography.

Journal of synchrotron radiation·2025
Same author

A Comprehensive Theory for Relativistic Polaritonic Chemistry: A Four-Component Ab Initio Treatment of Molecular Systems Coupled to Quantum Fields.

JACS Au·2025

A new computational method for relativistic density-functional theory (DFT) offers efficient calculations for molecular properties. This approach, using G-spinor basis sets, provides accurate results for diatomic systems like CsAu.

Area of Science:

  • Computational Chemistry
  • Relativistic Quantum Chemistry
  • Density-Functional Theory

Background:

  • Relativistic effects are crucial for accurate calculations of heavy elements.
  • Existing relativistic DFT methods can be computationally expensive.
  • Efficient implementations are needed for studying heavy element systems.

Purpose of the Study:

  • To present an efficient implementation of the generalized gradient approximation (GGA) within the four-component relativistic DFT.
  • To validate the new method by studying the diatomic system CsAu.
  • To compare relativistic DFT results with non-relativistic functionals for alkali aurides.

Main Methods:

  • Implementation of GGA within a four-component relativistic DFT framework.
  • Direct evaluation of relativistic density and its gradient using G-spinor amplitudes and gradients.

Related Experiment Videos

  • Linear scaling computational cost with the number of G-spinor basis functions.
  • Incorporation into the parallel program BERTHA.

    • Main Results:

    • Accurate calculation of spectroscopic constants (D(e), r(e), omega(e), and x(e)omega(e)) and dipole moment (mu) for CsAu.
    • Comparison with high-quality theoretical and experimental data for CsAu.
    • Analysis of the sensitivity of results to numerical schemes.
    • Comparative study of alkali auride properties using relativistic and non-relativistic functionals.

    Conclusions:

    • The presented method provides an efficient and accurate approach for relativistic DFT calculations.
    • The G-spinor basis set approach offers significant computational advantages.
    • The study validates the method's applicability to heavy element systems and provides insights into molecular properties.