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QWalk Quantum Monte Carlo Tutorial

By Jeffrey C Grossman1, Jeffrey B. Neaton2, Lucas Wagner3

1. Massachusetts Institute of Technology 2. Lawrence Berkeley National Laboratory 3. University of Illinois at Urbana-Champaign

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

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This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 1.1
Published on 18 Jan 2008, unpublished on 14 Apr 2008
Latest version: 1.3.1. All versions

doi:10.4231/D3ZP3W032 cite this

This tool is closed source.

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Abstract

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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