Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo*

The quantitative study of correlated materials requires accurate calculation of electronic density,
forces and correlation functions.
To achieve this goal, we have formulated and implemented a back-propagation algorithm in the
auxiliary-field quantum Monte Carlo method [1].
The numerical stability and computational complexity of the technique are discussed, and its
accuracy is assessed computing ground-state properties of small and medium-sized molecules.
We then demonstrate the optimization of molecular geometries with this approach.

[1] M. Motta and S. Zhang, arXiv:1707.02684