This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the mean field approximation. We describe briefly the Slater-Jastrow expansion of the wavefunction, and show how we can recover the some of the correlation energy using a variational approach to optimizing this form of the wavefunction.

Researchers should cite this work as follows:

• Elif Ertekin, Jeffrey C Grossman (2008), "Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I," https://nanohub.org/resources/4564.

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