QWalk Quantum Monte Carlo Tutorial

An accurate method to calculate the many body ground state of electrons

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Archive Version 1.2
Published on 14 Apr 2008, unpublished on 18 Apr 2008 All versions

doi:10.4231/D3V11VK12 cite this

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Abstract

Quantum Monte Carlo methods solve the Schrodinger equation for many electrons to high accuracy--exactly in some cases. In most implementations, it also has favorable scaling with system size, approximately the same as mean-field theories like density functional theory, although with a larger prefactor. This allows us to obtain accurate ground and excited state energies for realistic chemical systems. Quantities such as binding energies, reaction barriers, and band gaps are accurately simulated using QMC methods.

This tool provides a convenient way to learn about and compare the most common QMC methods: Variational Monte Carlo and Diffusion Monte Carlo. It uses as a backend QWalk, an open-source program that implements several QMC methods.


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  • QWalk developed in the Mitas group at North Carolina State University.

    • References

  • Quantum Monte Carlo on wikipedia.org
  • The basics of quantum Monte Carlo

    • Cite this work

    Researchers should cite this work as follows:

    • Jeffrey C Grossman, Jeffrey B. Neaton, Lucas Wagner (2016), "QWalk Quantum Monte Carlo Tutorial," https://nanohub.org/resources/qwalk. (DOI: 10.4231/D3V11VK12).

      BibTex | EndNote

    Tags

    1. chemistry
    2. computational chemistry
    3. computational materials science
    4. materials science
    5. Monte Carlo
    6. nanoelectronics
    7. NCN@Berkeley Supported
    8. NCN Group - Materials Science
    9. open source tool
    10. quantum