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Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics

A Survey on Computational Science Activities at NIC. Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D-52425 Jülich, Germany http://www.fz-juelich/zam. render scientific computer simulations more realistic !.

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Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics

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  1. A Survey on Computational Science Activities at NIC Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D-52425 Jülich, Germany http://www.fz-juelich/zam

  2. render scientific computer simulations more realistic ! • tools for program • development & analysis • supercomputers & grids optimum use of computational resources speed develop & improve algorithms with parallel scalability fast algorithms with low scaling order

  3. Structure Computer Simulation in Science and Technology Computer Science Numerical & Stochastic Methods • domain-specific research in key areas • active (interdisciplinary) cooperation with developers and user groups (on-site & external) • retain state-of-the-art competence & codes through long-term commitment

  4. Computer Simulations in Physics and Chemistry accurate electron correlation methods < 50 atoms (COLUMBUS/MOLCAS) lattice quantum field theory 1 Hadron (HMC-OF) photo chemistry quantum chromodynamics accuracy size ab-initio molecular structure methods 1700 atoms (TURBOMOLE) Quantum Computing catalysis long-range Coulomb interactions 108 charges (PEPC) short-range interactions 108 atoms (DMMD) many-particle dynamics

  5. Quantum Chemistry Software Packages Amsterdam Density Functional Code DFT (STO basis), parallel ADF CPMD/CP2K Car-Parinello Molecular Dynamics Code DFT, periodic boundary conditions, massiv-parallel parallel MRCI code analytical gradients, non-adiabatic coupling COLUMBUS DFT, Coupled Cluster (CCS, CCSD, CC2), MCSCF response theory, magnetic properties, parallel DALTON Gaussian03 general purpose code, moderately parallel MOLCAS primarily CASSCF, CASPT2, parallel

  6. Quantum Chemistry Software Packages, cont. Coupled Cluster (CCSD, CCSDT) MRCI (internally contracted), MCSCF local correlation methods (LMP2, LCCSD(T)) MOLPRO HF, DFT, MP2, Coupled Cluster (CC2) analytical gradients & forces TDDFT (ground and excited states) fast integral evaluation (RI methods, MARIJ) parallel TURBOMOLE

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