Version 2 (modified by lkwagner, 7 years ago) (diff)


QWalk Quantum Monte Carlo Tutorial: Tool Information Page

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Lucas Wagnerlkwagner

At a Glance

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


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 is a tutorial on 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.

Related Resources

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Powered by QWalk developed at North Carolina State University. For more details, see


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Joe Programmer, Jane ResearcherCore engine
Bob HelperGUI development
I.M. SmartTheory

Was this work funded by a grant? Give thanks here:

This work was funded by the Society of Deep Pockets (SDP) and the Network for Huge Projects (NHP).


How would you like people to cite this work? Here's a suggestion:

If you are using the tool for any publication, we request that you cite:

  1. "My Paper," Joe Programmer, Jane Researcher, Extra Special Journal Volume 3, No. 5 pp 123-456 (2006).
  2. Simulations were performed by QWalk Quantum Monte Carlo Tutorial on