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QMC Algorithms

Scripts and supporting material to validate QMC codes.

Primarily for QMCPACK (http://qmcpack.org/ ), but could be used more generally useful.

Directories:

  • LongRange - Ewald summation on a lattice for long range (Coulomb) potentials.
  • StochasticReconfiguration - Stochastic reconfiguration for fixed population diffusion Monte Carlo.
  • Variational - Demonstration of variational principle for energy of hydrogen and helium atoms.
  • Wavefunctions - Various functional forms for wavefunctions.

Many of these notebooks use Sympy for symbolic expressions. The notebook Intro to Sympy contains a a short guide to Sympy as used in these notebooks.

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Scripts and supporting material to validate QMC codes

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  • Jupyter Notebook 98.1%
  • Python 1.9%