Abstract
A short review of different electronic structure methods empolying density functional theory is given. The focus is on the plane wave pseudopotential (PWPP) method. For the PWPP method possible parallelization strategies are discussed. It is shown that by combining several data-driven approaches to parallelize calculations excellent performance in massively parallel computer is obtained. The performance is demonstrated by making usual scaling tests and by analyzing scalar performance using performance analyzing tools. Also some future aspects of the parallel computing and electronic structure methods will be given.
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References
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My estimate for the Mflops/processor-rate is obtained using pat performance analysis tool in Cray-T3E (375 MHz DEC alpha processors).
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© 1998 Springer-Verlag Berlin Heidelberg
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Pöykkö, S. (1998). Ab initio electronic structure methods in parallel computers. In: Kågström, B., Dongarra, J., Elmroth, E., Waśniewski, J. (eds) Applied Parallel Computing Large Scale Scientific and Industrial Problems. PARA 1998. Lecture Notes in Computer Science, vol 1541. Springer, Berlin, Heidelberg . https://doi.org/10.1007/BFb0095368
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DOI: https://doi.org/10.1007/BFb0095368
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