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

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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

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,"

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