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

Quantum Monte Carlo method using phase-free random walks with slater determinants.

Shiwei Zhang1, Henry Krakauer

  • 1Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA.

Physical Review Letters
|April 12, 2003
PubMed
Summary

We developed a quantum Monte Carlo method for many-fermion systems. This approach accurately calculates binding and cohesive energies for atoms, dimers, and bulk materials, matching experimental data.

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

Pterostilbene alleviates liver fibrosis by triggering ferroptosis in activated hepatic stellate cells through regulation of PI3K/Akt signaling pathway.

International immunopharmacology·2026
Same author

Laser-Induced Surface Reconstruction of Carbon Fiber Cloth with Enhanced Capillary Performance for Flexible Thermal Management.

ACS applied materials & interfaces·2026
Same author

In search of exotic pairing in the Hubbard model: Many-body computation and quantum gas microscopy.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Visualizing the impact of quenched disorder on 2D electron Wigner solids.

Nature·2026
Same author

Development and Applications of a 1K SNP Panel for Whiteleg Shrimp: From Pedigree Reconstruction to Genomic Selection.

International journal of molecular sciences·2026
Same author

Exploration of the Role of M2 Macrophages in Hepatocellular Carcinoma: Insights into Disulfidptosis and Cellular Interactions.

Frontiers in bioscience (Landmark edition)·2026

Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate simulation of many-fermion systems is computationally demanding.
  • The phase problem in quantum Monte Carlo methods limits their applicability.
  • Density functional theory (DFT) provides approximate wave functions.

Purpose of the Study:

  • To develop a quantum Monte Carlo (QMC) method for many-fermion systems.
  • To address the phase problem using a trial wave function.
  • To validate the method's accuracy for atomic and bulk materials.

Main Methods:

  • A quantum Monte Carlo method employing random walks in Slater determinant space.
  • Utilizing a trial wave function |Psi(T)> to mitigate the phase problem.

Related Experiment Videos

  • Application using a plane-wave basis and nonlocal pseudopotentials.

    • Main Results:

    • The method was applied to Be, Si, and P atoms and dimers, and bulk Si supercells.
    • DFT-derived single-determinant wave functions were used as trial wave functions without further optimization.
    • Calculated binding energies and cohesive energy showed excellent agreement with experimental values.

    Conclusions:

    • The developed QMC method is accurate and efficient for many-fermion systems.
    • The approach provides results comparable to state-of-the-art theoretical methods.
    • This method offers a reliable tool for materials science and quantum chemistry calculations.