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Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
- Gerald Baumgartner, A. Auer, A. Sibiryakov
- Computer Science, ChemistryProceedings of the IEEE
- 27 June 2005
This paper provides an overview of a program synthesis system for a class of quantum chemistry computations, expressible as a set of tensor contractions and arise in electronic structure modeling.
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
An overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation that acts like an optimizing compiler.
Memory-Constrained Data Locality Optimization for Tensor Contractions
An optimization framework to search among a space of fusion and tiling choices to minimize the data movement overhead is developed and is demonstrated on a computation representative of a component used in quantum chemistry suites.