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

Relativistic energy-consistent pseudopotentials--recent developments.

Hermann Stoll1, Bernhard Metz, Michael Dolg

  • 1Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart, Germany. stoll@theochem.uni-stuttgart.de

Journal of Computational Chemistry
|May 16, 2002
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

Structures and Relative Stabilities of An(IV)-DOTA Complexes from First-Principles and Ab Initio Calculations.

The journal of physical chemistry letters·2025
Same author

Unveiling Nonadiabatic Pathways in Small Molecule Activation: Dinuclear Uranium-Mediated H<sub>2</sub> and N<sub>2</sub> Bond Cleavage.

Angewandte Chemie (International ed. in English)·2025
Same author

Lanthanide-Dependent Photochemical and Photophysical Properties of Lanthanide-Anthracene Complexes: Experimental and Theoretical Approaches.

JACS Au·2024
Same author

Systematic Raman spectroscopic study of the complexation of uranyl with fluoride.

Physical chemistry chemical physics : PCCP·2024
Same author

Linear Scaling Incremental Scheme for Correlation Energies with Embedding Generated Virtuals.

Journal of chemical theory and computation·2024
Same author

Spin-Wave Emission from Vortex Cores under Static Magnetic Bias Fields.

Nano letters·2021

This study introduces adjusted pseudopotentials for efficiently calculating heavy main-group elements. These potentials enable accurate and economical relativistic electronic structure computations for molecular ground and excited states.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Relativistic Effects

Background:

  • Accurate electronic structure calculations are crucial for understanding chemical properties.
  • Heavy elements present computational challenges due to relativistic effects.

Purpose of the Study:

  • To develop an efficient method for treating heavy main-group elements.
  • To enable accurate relativistic electronic structure calculations.

Main Methods:

  • Direct adjustment of two-component pseudopotentials (scalar-relativistic + spin-orbit potentials).
  • Utilizing atomic total energy valence spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations.
  • Employing the Dirac-Coulomb-Breit Hamiltonian.

Related Experiment Videos

Main Results:

  • Generated large-core and small-core pseudopotentials for post-d elements (groups 13-17).
  • Demonstrated accurate and computationally economic calculations for lead and bismuth compounds.
  • Successfully computed molecular ground and excited states.

Conclusions:

  • Adjusted pseudopotentials are a routine and efficient tool for heavy elements.
  • Combining small-core and large-core potentials offers accurate relativistic calculations.
  • The method is applicable to various molecular systems involving heavy elements.