QWalk Quantum Monte Carlo

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

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Archive Version 1
Published on 12 Jun 2007, unpublished on 04 Oct 2007 All versions

doi:10.4231/D37659F19 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 developed in the Mitas group at North Carolina State University.
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    Researchers should cite this work as follows:

    • (2016), "QWalk Quantum Monte Carlo," http://nanohub.org/resources/qwalk. (DOI: 10.4231/D37659F19).

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