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Scalable Atomistic Simulation Algorithms for Materials Research
2002
Scientific Programming
A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and
doi:10.1155/2002/203525
fatcat:5ixjijxbzjgqhi67i5c5k3lmdm