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

Accurate, efficient, and simple forces computed with quantum Monte Carlo methods.

Simone Chiesa1, D M Ceperley, Shiwei Zhang

  • 1Department of Physics, University of Illinois-Urbana-Champaign, Urbana, Illinois 61801, USA. chiesa@uiuc.edu

Physical Review Letters
|February 9, 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

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
Same author

Complete genome sequence of a novel carlavirus infecting Passiflora edulis in China.

Archives of virology·2026
Same journal

Erratum: Bacterial Turbulence at Compressible Fluid Interfaces [Phys. Rev. Lett. 136, 138301 (2026)].

Physical review letters·2026
Same journal

Unveiling Light-Quark Yukawa Flavor Structure via Dihadron Fragmentation at Lepton Colliders.

Physical review letters·2026
Same journal

Adaptable Route to Fast Coherent State Transport via Bang-Bang-Bang Protocols.

Physical review letters·2026
Same journal

Topological Transition and Emergence of Elasticity of Dislocation in Skyrmion Lattice: Beyond Kittel's Magnetic-Polar Analogy.

Physical review letters·2026
Same journal

Pound-Drever-Hall Method for Superconducting-Qubit Readout.

Physical review letters·2026
Same journal

Coupling a ^{73}Ge Nuclear Spin to an Electrostatically Defined Quantum Dot in Silicon.

Physical review letters·2026
See all related articles

Calculating ionic forces with quantum Monte Carlo (QMC) methods is difficult. This study introduces a simple procedure to stabilize the Hellmann-Feynman estimator, yielding accurate molecular geometries and vibrational frequencies using QMC simulations.

Area of Science:

  • Computational Quantum Chemistry
  • Quantum Monte Carlo Methods
  • Electronic Structure Theory

Background:

  • Accurate computation of ionic forces is crucial for molecular simulations.
  • Quantum Monte Carlo (QMC) methods offer a powerful approach but face challenges in force calculations.
  • The Hellmann-Feynman theorem is a key tool for calculating forces, but its variance can be problematic in QMC.

Purpose of the Study:

  • To develop a robust method for finite-variance Hellmann-Feynman force calculations in QMC.
  • To improve the accuracy of QMC-derived molecular geometries and vibrational frequencies.
  • To demonstrate the effectiveness of the proposed procedure for various molecular systems.

Main Methods:

  • Introduced a novel procedure based on physical electronic density properties to ensure finite variance of the Hellmann-Feynman estimator.

Related Experiment Videos

  • Employed a Slater-Jastrow trial wave function within the QMC framework.
  • Utilized antithetical sampling as an additional variance reduction technique.

    • Main Results:

    • Achieved highly accurate molecular geometries for H(2), LiH, CH(4), NH(3), H(2)O, and HF.
    • Calculated harmonic frequencies for diatomic molecules showed good agreement with experimental data.
    • Demonstrated significant variance reduction in Hellmann-Feynman force calculations.

    Conclusions:

    • The proposed procedure effectively stabilizes Hellmann-Feynman force calculations in QMC.
    • This method enables accurate determination of molecular geometries and vibrational properties.
    • The approach offers a significant advancement for applying QMC to molecular structure and dynamics.