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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 1.3.1w - published on 16 Mar 2015

doi:10.4231/D3C24QP2C cite this

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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: 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 (2015), "QWalk Quantum Monte Carlo Tutorial," (DOI: 10.4231/D3C24QP2C).

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    Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.