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S. Ray 10.11.2015 Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D-52425 Jülich,

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Presentation on theme: "S. Ray 10.11.2015 Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D-52425 Jülich,"— Presentation transcript:

1 S. Ray 10.11.2015 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 A Survey on Computational Science Activities at NIC

2 S. Ray 10.11.2015 speed tools for program development & analysis supercomputers & grids render scientific computer simulations more realistic ! optimum use of computational resources fast algorithms with low scaling order develop & improve algorithms with parallel scalability

3 S. Ray 10.11.2015 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 Structure Computer Simulation in Science and Technology Computer Science Numerical & Stochastic Methods

4 S. Ray 10.11.2015 ab-initio molecular structure methods  1700 atoms (TURBOMOLE) accurate electron correlation methods < 50 atoms (COLUMBUS/MOLCAS) lattice quantum field theory 1 Hadron (HMC-OF) long-range Coulomb interactions 10 8 charges (PEPC) short-range interactions 10 8 atoms (DMMD) photo chemistry catalysis many-particle dynamics quantum chromodynamics Computer Simulations in Physics and Chemistry Quantum Computing

5 S. Ray 10.11.2015 Quantum Chemistry Software Packages ADF Amsterdam Density Functional Code DFT (STO basis), parallel CPMD/CP2KCar-Parinello Molecular Dynamics Code DFT, periodic boundary conditions, massiv-parallel COLUMBUS parallel MRCI code analytical gradients, non-adiabatic coupling DALTON DFT, Coupled Cluster (CCS, CCSD, CC2), MCSCF response theory, magnetic properties, parallel Gaussian03general purpose code, moderately parallel MOLCASprimarily CASSCF, CASPT2, parallel

6 S. Ray 10.11.2015 Quantum Chemistry Software Packages, cont. MOLPRO Coupled Cluster (CCSD, CCSDT) MRCI (internally contracted), MCSCF local correlation methods (LMP2, LCCSD(T)) TURBOMOLE HF, DFT, MP2, Coupled Cluster (CC2) analytical gradients & forces TDDFT (ground and excited states) fast integral evaluation (RI methods, MARIJ) parallel

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