Automating the development of quantum computational software

Authors:
V. Pauca;T. Torgersen;Y. Abraham;J. Schmitt;R. Harris
Affiliations:
Wake Forest University, Winston-Salem, NC;Wake Forest University, Winston-Salem, NC;Wake Forest University, Winston-Salem, NC;Targacept Inc., Winston-Salem, NC;Targacept Inc., Winston-Salem, NC
Venue:
ACM-SE 45 Proceedings of the 45th annual southeast regional conference
Year:
2007

Citing 5
Cited 0

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Automated development of fast transforms

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Abstract

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.