Dataset for “Piecewise Interaction Picture Density Matrix Quantum Monte Carlo”

This dataset contains finite temperature electronic structure data for a variety of benchmark molecular systems which can be diagonalized. The data are generated using the DMQMC, IP-DMQMC, PIP-DMQMC, ft-FCI and THF methods. As well, benchmark data are generated for the H2O and CH4 molecules which are much greater in computational demand and so were not treated with FCI. This data was collected and discussed in the manuscript "Piecewise interaction picture density matrix quantum Monte Carlo", see https://doi.org/10.1063/5.0094290 for more details.