wiki:ToolInformation

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

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QWalk Quantum Monte Carlo Tutorial: Tool Information Page

Each tool on nanoHUB has an information page that provides a description of the tool, related resources, and credits. For example, this page describes the Quantum Dot Lab: http://www.nanohub.org/tools/qdot

As a first step toward building that page for your tool, edit this page and fill in the sections below.

Contributors

Contributor NamenanoHUB login or other contact information
Lucas Wagnerlkwagner

At a Glance

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

Description

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 (www.qwalk.org), an open-source program that implements several QMC methods.

Related Resources

Are there any related seminars, tutorials, homework assignments, or other items on nanoHUB? Any other books or references that help explain the theory? If so, list them here:

Powered By

Powered by QWalk developed at North Carolina State University. For more details, see http://www.qwalk.org/wiki

Credits

Was your tool built by a large team of people? Then describe their roles here:

ContributorsRole
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).

Citations

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 http://nanohub.org