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Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

By Jeffrey C Grossman1, Elif Ertekin2

1. Massachusetts Institute of Technology 2. University of Illinois at Urbana-Champaign

Published on


This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of a functional form for the wavefunction. The DMC approach is explained, and the fixed node approximation is described as well. We conclude with a few examples demonstrating the application of VMC and DMC to methane and ethane.


Lucas K. Wagner
University of California, Berkeley

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