Automating the development of quantum computational software

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Automating the development of quantum computational software

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ACM Southeast Regional Conference archive
Proceedings of the 45th annual southeast regional conference table of contents

Winston-Salem, North Carolina

POSTER SESSION: Posters table of contents

Pages: 541 - 543

Year of Publication: 2007

ISBN:978-1-59593-629-5

Authors

V. Pauca	Wake Forest University, Winston-Salem, NC
T. Torgersen	Wake Forest University, Winston-Salem, NC
Y. Abraham	Wake Forest University, Winston-Salem, NC
J. Schmitt	Targacept Inc., Winston-Salem, NC
R. Harris	Targacept Inc., Winston-Salem, NC

Sponsor

SIGAPP: ACM Special Interest Group on Applied Computing

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ACM New York, NY, USA

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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.

REFERENCES

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