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@INPROCEEDINGS{DiNapoli:20047,
      author       = {Di Napoli, E.},
      title        = {{JARA}-{HPC} {S}im{L}ab {A}b {I}nitio},
      reportid     = {PreJuSER-20047},
      year         = {2012},
      note         = {Record converted from VDB: 12.11.2012},
      comment      = {NIC Symposium 2012},
      booktitle     = {NIC Symposium 2012},
      abstract     = {In condensed matter physics and quantum chemistry, ab
                      initio simulations are becoming the standard method for
                      investigating properties of materials. JARA-HPC SimLab Ab
                      Initio (SLAI) is beginning to establish a user-friendly
                      environment for the development of new methods to be used in
                      the vast realm of materials science simulations. The Lab
                      will be responsible for identifying current research
                      directions in the field of high-performance computing and
                      make them visible to the community at large. By analyzing
                      cutting edge simulations, SLAI aims to show evidence of the
                      need of developing new methods. The focus is on conducting
                      thorough analysis of material simulations with the purpose
                      of extracting information to be used for advancing the ab
                      initio computational paradigm. The objective is to apply a
                      novel concept that integrates knowledge from simulations
                      into the structure of the computational paradigm to enable
                      new physics. It is then natural that the team of the Lab
                      will closely collaborate with the cross-sectional groups
                      Immersive Visualization, Parallel Efficiency, and Numerical
                      Algorithms. Research conducted at the Lab will illustrate
                      that is possible to use numerical and analytical techniques
                      to enhance computational methods used in ab initio
                      simulations. Upon being running at full speed, SLAI will
                      have established a methodology centered around analysis of
                      simulations, performance optimization, and parallelization
                      of algorithms, to be used in support of current and future
                      physics-oriented simulations.},
      month         = {Feb},
      date          = {2012-02-07},
      organization  = {Jülich, 7 Feb 2012},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing (FUEK411) / 411 - Computational
                      Science and Mathematical Methods (POF2-411) / Simulation and
                      Data Laboratory Quantum Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-HGF)POF2-411 /
                      G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)24},
      url          = {https://juser.fz-juelich.de/record/20047},
}