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@INPROCEEDINGS{DiNapoli:17998,
      author       = {Di Napoli, E.},
      title        = {{Q}uantum {T}heory of {M}aterials: an {I}ntroduction to
                      {D}ensity {F}unctional {T}heory and its {C}omputational
                      {C}hallenges},
      reportid     = {PreJuSER-17998},
      year         = {2011},
      note         = {Record converted from VDB: 12.11.2012},
      comment      = {EU Regional School},
      booktitle     = {EU Regional School},
      abstract     = {Density Functional Theory (DFT) is one of the most used ab
                      initio theoretical frameworks in materials science.
                      DFT-based methods are growing as the standard tools for
                      simulating new materials. Simulations aim at recovering and
                      predicting physical properties (electronic structure, total
                      energy differences, magnetic properties, etc.) of large
                      molecules as well as systems made of many hundreds of atoms.
                      DFT reaches this result by solving self-consistently a
                      rather complex set of quantum mechanical equations leading
                      to the computation of the one-particle density n(r), from
                      which physical properties are derived. In order to preserve
                      self-consistency, numerical implementations of DFT methods
                      consist of a series of iterative cycles; at the end of each
                      cycle a new density is computed and compared to the one
                      calculated in the previous cycle. The end result is a series
                      of successive densities converging to a n(r) approximating
                      the exact density within the desired level of accuracy. The
                      course is divided in two parts. The first part is concerned
                      with theoretical and conceptual foundations of DFT: we will
                      introduce basic concepts of many-body quantum mechanics,
                      proceed to illustrate the fundamental building blocks of
                      DFT, and finally present a broad overview of the three most
                      used ab initio methods. In the second part we will focus on
                      one specific method, FLAPW, and analyze its computational
                      aspects in details; the material will be presented paying
                      special attention on the interrelation between the physics
                      and the numerics of the problem. In order to facilitate the
                      exposition, numerous examples will be presented and
                      discussed in class. A basic knowledge of quantum mechanics
                      concepts is assumed.},
      month         = {Nov},
      date          = {2011-11-10},
      organization  = {Aachen, 10 Nov 2011},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {Scientific Computing / Simulation and Data Laboratory
                      Quantum Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-Juel1)FUEK411 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)31},
      url          = {https://juser.fz-juelich.de/record/17998},
}