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The Generalized Gradient Approximation Applied to the Three-Dimensional Hubbard Model in a Trap: A CAP and Challenge Project

We describe a generalization of the local density approximation for ultra-cold atomic systems, which takes into account the gradients of the Green’s functions with respect to position when solving the local Dyson equation and, hence, is sensitive to the local variation of the system within the trap. We use this technique along with dynamical mean-field theory to simulate the Hubbard model data of the Swiss group, which measured the Mott transition in a three-dimensional optical lattice with ultra-cold 40 K atoms. We simulate the same size system as used in experiment, which includes about 8 million lattice sites and up to 300,000 atoms. We describe our computational algorithm in detail, along with modifications needed for the communications to make it work on the Cray XE6. We show strong scaling curves up to approximately 43,500 cores. The code performs remarkably well with perfect linear scaling up to the largest systems we ran on. The results that we present are a comparison of the dynamical mean-field theory results within the generalized gradient approximation to the strong-coupling perturbation theory, which is known to be accurate for high-temperature and large interaction strength. This work is part of the Defense Advanced Research Projects Agency (DARPA) optical lattice emulator program.