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Large scale parallelization in stochastic coupled cluster
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DOI：10.1063/1.5047420.png)
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Abstract
En 中文
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional deterministic algorithms in terms of computational demands, theoretical flexibility, or lower scaling with system size. We present a highly parallelizable algorithm of the coupled cluster Monte Carlo method involving sampling of clusters of excitors over multiple time steps. The behavior of the algorithm is investigated on the uniform electron gas and the water dimer at coupled-cluster levels including up to quadruple excitations. We also describe two improvements to the original sampling algorithm, full non-composite, and multi-spawn sampling. Astochastic approach to coupled cluster results in an efficient and scalable implementation at arbitrary truncation levels in the coupled cluster expansion. Published by AIP Publishing.
Keywords:
GROUND-STATE
ELECTRON CORRELATIONS
COHESIVE ENERGY
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