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

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- 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

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Felipe Zapata

Netherlands eScience Center

Nicolas Renaud

Netherlands eScience Center

Quantum Monte Carlo meets solar energy conversion

Updated 18 months ago

Finished