We present our recent work on molecular cluster perturbation theory, a methodology designed to calculate arbitrarily large systems using explicit molecular wavefunctions. Our new MCPT framework uses coupled-cluster perturbation theory to compute infinite order monomer and dimer (including all products of dimers) interactions. Second-order MCPT has been implemented to take advantage of the advanced dynamic memory control and fine grained parallelism in the new SIA/ACES parallel architecture. To further aid in scaling performance for large systems a new abstract interpreter has been developed that can model and optimize large parallel calculations by taking advantage of predictable computational job flow. Benchmark energy shift calculations will be performed for several solid molecular lattices including 1,000 or more explicit molecules to demonstrate the scaling performance of the MCPT and SIA frameworks.

Scaling coupled-cluster theory to nanoclusters using molecular cluster perturbation theory

249th National Meeting (2015)

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