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We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results...
After 15 years of exponential improvement in microprocessor clock rates, the physical principles allowing for Dennard scaling, which enabled performance improvements without a commensurate increase in power consumption, have all but ended. Until now, most HPC systems have not focused on power efficiency. However, as the cost of power reaches parity with capital costs, it is increasingly important...
After a decade where HEC (high-end computing) capability was dominated by the rapid pace of improvements to CPU clock frequency, the performance of next-generation supercomputers is increasingly differentiated by varying interconnect designs and levels of integration. Understanding the tradeoffs of these system designs, in the context of high-end numerical simulations, is a key step towards making...
The high energy colliders are essential to study the inner structure of nuclear and elementary particles. A parallel particle simulation code, BeamBeam3D, has been developed and actively used to model the beam dynamics and to optimize the performance of these colliders. In this paper, we analyzed the performance characteristics of BeamBeam3D on four leading high performance computing architectures,...
In 1993 for the first time a list of the top 500 supercomputer sites world-wide was made available. The Top500 list allows a much more detailed and well-founded analysis of the state of high performance computing. Previously data such as the number and geographical distribution of supercomputer installations were difficult to obtain, and only a few analysts undertook the effort to track the press...
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