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Automating the Development of Quantum Computational Software by V. Pauca; T. Torgersen; Y. Abraham; J. Schmitt; R. Harris is a scholarly article available to read on EtoBox.

What is Automating the Development of Quantum Computational Software about?

We introduce a novel programming framework that will fundamentally change the way highly complex ab initio molecular dynamics (aiMD) algorithms are implemented. Our approach combines a domain-specific mathematical language based on operator notation with mature compiler technology. This powerful combination enables the automatic generation of efficient implementations from high-level, concise, and readable aiMD algorithm representations, while leveraging the use of existing highly efficient numerical libraries, such as FFTW and ATLAS. We report on progress made on the development of this framework and preliminary results concerning the implementation of Car-Parrinello molecular dynamics.

Author

V. Pauca; T. Torgersen; Y. Abraham; J. Schmitt; R. Harris

Publisher

ACM

Published

2007

Language

EN