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Variational Monte Carlo solver for atoms and diatomic molecules written from scratch in C++. It is possible to use the output HF basis from github.com/mortele/Hartree-Fock as the Slater determinant and let the VMC scheme optimize only the Jastrow factor.
This repository is intended to be a showcase and will contain code that I've been writing over the years on a bunch of different topics such as Variational Monte Carlo , genetic algorithms, machine learning, quantum chemistry simulations, ...
The aim of this project is to compute the Helium nucleus ground state under an harmonic oscilator potential, using variational Montecarlo model and diffusion Montecarlo model.