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

Frozen local hole approximation.

Elke Pahl1, Uwe Birkenheuer

  • 1Max-Planck-Institute for the Physics of Complex Systems, Nöthnitzer Strasse 38, 01187 Dresden, Germany. elke@mpipks-dresden.mpg.de

The Journal of Chemical Physics
|June 16, 2006
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

Comparison of Taboo Search Methods for Atomic Cluster Global Optimization with a Basin-Hopping Algorithm.

Journal of chemical information and modeling·2023
Same author

Improved walker population control for full configuration interaction quantum Monte Carlo.

The Journal of chemical physics·2020
Same author

A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon.

Angewandte Chemie (International ed. in English)·2018
Same author

Accurate, Large-Scale Density Functional Melting of Hg: Relativistic Effects Decrease Melting Temperature by 160 K.

The journal of physical chemistry letters·2017
Same author

Towards J/mol Accuracy for the Cohesive Energy of Solid Argon.

Angewandte Chemie (International ed. in English)·2016
Same author

Melting of "non-magic" argon clusters and extrapolation to the bulk limit.

The Journal of chemical physics·2015

The frozen local hole approximation (FLHA) simplifies electronic structure calculations for large systems. This method accurately predicts ionization potentials and electron affinities, offering an efficient alternative to complex computational treatments.

Area of Science:

  • Computational chemistry
  • Solid-state physics
  • Quantum chemistry

Background:

  • Accurate calculation of electronic properties like ionization potentials and electron affinities is crucial for understanding materials.
  • Traditional methods for large systems can be computationally intensive.
  • Adiabatic approximations offer a path to simplify these calculations.

Purpose of the Study:

  • To introduce and validate the frozen local hole approximation (FLHA) for electronic structure calculations.
  • To assess the efficiency and accuracy of FLHA compared to established methods.
  • To provide a computationally feasible approach for large systems.

Main Methods:

  • The FLHA generates correlated local hole states (CLHS) from Hartree-Fock hole states.

Related Experiment Videos

  • Local hole orbitals and occupancies are frozen during correlation calculations.
  • Effective Hamilton matrix elements are computed and diagonalized to obtain correlation corrections.

    • Main Results:

    • FLHA results show excellent agreement with full multireference configuration interaction calculations on model systems.
    • FLHA's leading contributions match those from quasidegenerate variational perturbation theory.
    • A simplified self-consistent field calculation using FLHA recovers leading single excitation contributions.

    Conclusions:

    • FLHA is a well-justified and efficient approximation for electronic structure calculations.
    • It offers a promising alternative to computationally demanding methods for extended systems.
    • FLHA accurately calculates correlation corrections for cationic hole states.