QWalk Quantum Monte Carlo Tutorial

By Lucas Wagner1, Jeffrey C Grossman2, Jeffrey B. Neaton3, Ian Rousseau4

1. University of California, Berkeley 2. Massachusetts Institute of Technology 3. University of California - Berkeley 4. Massachusetts Institute of Technology (MIT)

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

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Version 1.3.2 - published on 28 Mar 2016

doi:10.4231/D3280507Z 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 http://qwalk.org
  • References

    Publications

    QWalk: A quantum Monte Carlo program L.K. Wagner, M. Bajdich, and L. Mitas. Journal of Computational Physics 228 3390 (2009)

    Cite this work

    Researchers should cite this work as follows:

    • Lucas Wagner; Jeffrey C Grossman; Jeffrey B. Neaton; Ian Rousseau (2016), "QWalk Quantum Monte Carlo Tutorial," http://nanohub.org/resources/qwalk. (DOI: 10.4231/D3280507Z).

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