Advanced Materials

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Theory, Modeling and Simulation

Quantum Monte Carlo in Materials Research, Now and Future


Energy density analysis of defects in Ge [1]

The continuum quantum Monte Carlo (QMC) method uniquely offers a path towards high accuracy calculations for a broad range of materials and molecular systems. It can treat localization, van der Waals, and strong interactions between correlated electrons with high fidelity. Its computational advantages over other many-body electronic structure methods - favorable scaling with problem sizes, ample parallelization opportunities, and fault-tolerant nature – make QMC a powerful tool on high-performance computers such as Titan at the Oak Ridge Leadership Computing Facility. Here, we present recent breakthroughs in QMC theoretical and algorithmic development and QMCPACK, our core computational tool. We discuss QMC applications in catalysis, defects and high-­‐pressure materials. Also highlighted is our leadership in collaborative efforts to advance theoretical development and to build QMC infrastructure that will provide rapid paths towards broader QMC use in search of advanced materials. 

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