Description of electronic structure of large molecules requires the use of sparse representations of wave functions and operators. Here we describe the implementation of one-electron methods using TiledArray, a high-performance framework that supports scalable computation on block-sparse data. The objective of this work is to allow prediction of response properties of molecular assemblies with hundreds of atoms.

Towards high-performance computation of response properties of large systems: Using the TiledArray framework for one-electron theories

246th National Meeting (2013)

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