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

Monte Carlo methods in electronic structures for large systems.

A Luchow1, J B Anderson

  • 1Institut für Physikalische Chemie, Heinrich-Heine-Universität Düsseldorf, 40225 Düsseldorf, Germany. luechow@uni-duesseldorf.de

Annual Review of Physical Chemistry
|October 14, 2000
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

Multi-center bonds as resonance hybrids: A real space perspective.

The Journal of chemical physics·2022
Same author

Time Temperature Heating Effect on Biuret-Positive Water-Extractable Porcine and Bovine Muscle Proteins.

Journal of food protection·2019
Same author

Plasmid-like DNAs in the commercially important mushroom genus Agaricus.

Current genetics·2013
Same author

Flow cytometric analysis of hematologic neoplasia.

Methods in molecular medicine·2011
Same author

Genotyping, gene genealogies and genomics bring fungal population genetics above ground.

Trends in ecology & evolution·2011
Same author

Antidiabetic Diets.

Canadian Medical Association journal·2010
Same journal

Coadsorption of Atmospheric Surface-Active Organics at the Aqueous Interface: A Molecular Dynamics Study.

Annual review of physical chemistry·2026
Same journal

Control of Chemical Reactions in Radiofrequency Ion Traps.

Annual review of physical chemistry·2026
Same journal

Theories of Chiral-Induced Spin Selectivity: A Pedagogical Overview.

Annual review of physical chemistry·2026
Same journal

Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State.

Annual review of physical chemistry·2026
Same journal

First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts.

Annual review of physical chemistry·2026
Same journal

Structure and Dynamics of Microhydrated Complexes Revealed with Rotational Spectroscopy.

Annual review of physical chemistry·2026
See all related articles

Quantum Monte Carlo methods now accurately calculate electronic structures for large molecular systems. This review covers techniques and applications for systems up to 1000 valence electrons.

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Accurate electronic structure calculations are crucial for understanding molecular and material properties.
  • Previous methods were limited in the size of systems they could handle.
  • Quantum Monte Carlo (QMC) methods have emerged as powerful tools.

Purpose of the Study:

  • To review recent advancements in Quantum Monte Carlo (QMC) methods for electronic structure calculations.
  • To highlight the capability of QMC to handle large and complex molecular and material systems.
  • To present a range of applications demonstrating the utility of these techniques.

Main Methods:

  • Review of advanced Quantum Monte Carlo (QMC) algorithms.
  • Discussion of computational techniques for scaling to large systems.

Related Experiment Videos

  • Sampling methods for accurate property determination.

    • Main Results:

    • Demonstrated high accuracy in calculating electronic structures for systems with up to 1000 valence electrons.
    • Successful application to diverse systems including positron complexes, carbon isomers, and silicon crystals.
    • Validation of QMC as a viable method for large-scale quantum chemistry problems.

    Conclusions:

    • Quantum Monte Carlo methods provide a highly accurate and scalable approach for electronic structure calculations.
    • These methods are essential for advancing research in molecular and materials science.
    • The reviewed techniques and applications pave the way for future discoveries.