Auxiliary Field Quantum Monte Carlo Simulations of Real Strongly Correlated Materials

Auxiliary field quantum Monte Carlo has demonstrated itself as one of the most reliable methods of simulating strongly correlated model systems. However, its application to more realistic strongly correlated solids has been limited. Here we present phaseless AFQMC results for a range of transition metal oxides. Using recent algorithmic developments, we compute properties other than the total energy including the magnetic moment and also many-particle energy gaps. Finally, we investigate the importance of the trial wavefunction through multi determinant expansions and show how interpolative separable density fitting significantly extends the size of system which can be tackled using AFQMC.