Sending report ...QWalk Quantum Monte Carlo Tutorial
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Usage Stats Overall Period: Updated 14 Oct, 2008 Users: 155 Jobs: 1124 Avg. exec. time: 3 mins Reviews & Citations Google/IEEE Avg. Review: Citations: 0
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- 1.2.1 (published)
- 1.2 (unpublished)
- 1.1 (unpublished)
- 1.0 (unpublished)
- 1 (unpublished)
| Version | 1.2.1 - published on 18 Apr, 2008 |
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| Contributor(s) | Lucas Wagner, Jeffrey C Grossman University of California, Berkeley Jeffrey B. Neaton Molecular Foundry, Lawrence Berkeley National Laboratory |
| At a glance | 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 ... |
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| 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 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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Posted on 15 May, 2008 by Anonymous
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Posted on 18 June, 2007 by Anonymous
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