|Version 4 (modified by lkwagner, 7 years ago) (diff)|
QWalk Quantum Monte Carlo Tutorial: Tool Information Page
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|Contributor Name||nanoHUB login or other contact information|
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 (www.qwalk.org), an open-source program that implements several QMC methods.
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:
- Chapter 7 in Important Book by Joe Programmer, Addison-Wesley, 2005.
Powered by QWalk developed at North Carolina State University. For more details, see http://www.qwalk.org/wiki
Was your tool built by a large team of people? Then describe their roles here:
|Lucas Wagner, Michal Bajdich, Lubos Mitas||Core engine|
|Lucas Wagner||GUI development|
The project has been mostly supported by the NSF.
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:
- "My Paper," Joe Programmer, Jane Researcher, Extra Special Journal Volume 3, No. 5 pp 123-456 (2006).
- Simulations were performed by QWalk Quantum Monte Carlo Tutorial on http://nanohub.org