Research

Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has demonstrated remarkable accuracy for a wide variety of transition metal-containing systems exhibiting both weak and strong correlations.  The low-polynomial scaling of the method's computational cost with respect to system size and its suitability for massive parallelization enable its application to chemical systems beyond the reach of, e.g., coupled cluster models.  We are pursuing a number of methodological advances which have the potential to position ph-AFQMC as a true "gold standard" method for ground and excited states, focusing on both energies and properties with the goal of making connections with experiments.  One exciting theme that has emerged from our recent investigations is that chemical intuition (combined with efficient algorithms) is key, especially in the accurate modeling of strongly correlated states with ph-AFQMC.