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

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Abstract

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.

Credits

Lucas K. Wagner
University of California, Berkeley

Cite this work

Researchers should cite this work as follows:

  • Jeffrey C Grossman; Elif Ertekin (2008), "Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II," https://nanohub.org/resources/4566.

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Tags

  1. computational chemistry
  2. computational materials
  3. computational science/engineering
  4. quantum Monte Carlo
  5. Monte Carlo
  6. quantum mechanics
  7. diffusion