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IBM Journal of Research and Development
Applications of Massively Parallel Systems   Volume 52, Number 1/2, 2008
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Architecture of Qbox: A scalable first-principles molecular dynamics code - References

 by F. Gygi
References

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  4. F. Gygi, E. W. Draeger, M. Schulz, B. R. de Supinski, J. A. Gunnels, V. Austel, J. C. Sexton, et al., “Large-Scale Electronic Structure Calculations of High-Z Metals on the Blue Gene/L Platform,” Proceedings of the ACM/IEEE Conference on Supercomputing, Tampa, FL, 2006; Gordon Bell Prize for Peak Performance; see http://sc06.supercomputing.org/schedule/pdf/gb104.pdf.
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  12. F. Gygi, Qbox User Guide, V 1.30.1, November 2006; see http://eslab.ucdavis.edu/software/Qbox/doc/QboxUserGuide.pdf.
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  19. Web standards for first-principles simulations; see http://www.quantum-simulation.org.
  20. XML Schema Part 0: Primer Second Edition, D. C. Fallside and P. Walmsley, Eds., W3C Recommendation, October 28, 2004; see http://www.w3.org/TR/xmlschema-0/.
  21. The Apache XML Project, Xerces-C++, Version 2.7.0; see http://xml.apache.org/xerces-c/.
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  23. S. Kral, FFTW-GEL; see http://www.complang.tuwien.ac.at/skral/fftwgel.html.
  24. F. Gygi, “Large-Scale First-Principles Molecular Dynamics: Moving from Terascale to Petascale Computing,” J. Phys. Conference Series 46, 268–277 (2006).
  25. F. Gygi and G. Galli, “Ab Initio Simulation in Extreme Conditions,” Materials Today 8, No. 11, 26–32 (2005).
  26. T. Ogitsu, E. Schwegler, F. Gygi, and G. Galli, “Melting of Lithium Hydride Under Pressure,” Phys. Rev. Lett. 91, No. 17, 175502–175506 (2003).
  27. A. B. Belonoshko and L. S. Dubrovinsky, “Molecular Dynamics of NaCl (B1 and B2) and MgO (B1) Melting: Two-Phase Simulation,” American Mineralogist 81, No. 3/4, 303–316 (1996).
  28. A. A. Correa, S. Bonev, and G. Galli, “Carbon under Extreme Conditions: Phase Boundaries and Electronic Properties from First-Principles Theory,” Proc. Natl. Acad. Sci. 103, No. 5, 1204–1208 (2006).
  29. L. Dal Negro, S. Hamel, N. Zaitseva, J. H. Yi, A. Williamson, M. Stolfi, J. Michel, G. Galli, and L. C. Kimerling, “Synthesis, Characterization, and Modeling of Nitrogen-Passivated Colloidal and Thin Film Silicon Nanocrystals,” IEEE J. Selected Topics Quantum Electr. 12, No. 6, 1151–1163 (2006).
  30. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, “Towards an Assessment of the Accuracy of Density Functional Theory for First Principles Simulations of Water. II,” J. Chem. Phys. 121, No. 11, 5400–5409 (2004).
  31. M. Allesch, E. Schwegler, F. Gygi, and G. Galli, “A First Principles Simulation of Rigid Water,” J. Chem. Phys. 120, No. 11, 5192–5198 (2004).


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