Dataset for “The sign problem in density matrix quantum Monte Carlo”

This dataset contains the data, plotting scripts and integral files from the the density matrix quantum Monte Carlo (DMQMC), full configuration interaction quantum Monte Carlo (FCIQMC) and full configuration interaction (FCI) simulations of various atoms and molecules, with the interaction picture (IP-DMQMC), initiator (i-IP-DMQMC and i-FCIQMC) and importance sampling adaptions (IS-IP-DMQMC) of the corresponding methods. The systems include equilibrium (0.945110567 Angstroms) and stretched (1.270025398 Angstroms) hydrogen chains (STO-3G), Ne (aug-cc-pVDZ), H2O (cc-pCVDZ), HF (cc-pCVDZ), NaH (cc-pCVDZ), C2 (cc-pVDZ), CH4 (cc-pVDZ), N2 (cc-pVDZ) and stretched N2 (cc-pVDZ). All calculations were performed with the open-source HANDE-QMC package, versions 1.4 and 1.5 (http://www.hande.org.uk) and analyzed with the Python scripts provided therein.