【摘 要】
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In recent years ab initio density functional theory(DFT)based materials science codes based using plane waves(PW)have become the largest user(by method)of c
【机 构】
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Lawrenece Berkeley National Laboratory,UC Davis
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In recent years ab initio density functional theory(DFT)based materials science codes based using plane waves(PW)have become the largest user(by method)of computer cycles at scientific computer centers around the world.We present a hybrid OpenMP/MPI Conjugate Gradient based iterative eigensolver that allows this approach to scale to tens of thousands of cores on modern many core parallel computers.Performance results will be presented on Cray many core architectures.
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