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QMCTorch

Use and design neural network ansatz wave function for real-space quantum Monte Carlo simulations of molecular systems.

2
contributors

Cite this software

What QMCTorch can do for you

  • Easily use and implement new neural network ansatz
  • Use ADF or pySCF as SCF backend
  • Use Horovod to deploy on GPU clusters

In QMCTorch the trial wave function is calculated by a small, physically motivated network. Starting from the electronic positions, R, the first layer computes the values of all atomic orbitals for all electrons. From there a linear map computes the values of all relevant molecular orbitals. A Slater Pooling mask is then applied to compute all Slater determinants that are finally combined by a fully connected layer. The Jastrow factors are computed in parallel and combined with the CI expansion to obtain the value of the wave function

Keywords
Programming languages
  • Python 98%
  • TeX 2%
License
  • Apache-2.0
</>Source code

Participating organisations

Netherlands eScience Center

Contributors

Contact person

Nicolas Renaud

Nicolas Renaud

Netherlands eScience Center
Felipe Zapata
Felipe Zapata
Netherlands eScience Center
Nicolas Renaud
Nicolas Renaud
Netherlands eScience Center

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