Browsing by Subject "Density functional theory"

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    • Atomic scalemodelling of hexagonal structured metallic fission product alloys 

      Middleburgh, S. C.; King, D.M.; Lumpkin, G. R. (2015)
      Noble metal particles in the Mo-Pd-Rh-Ru-Tc system have been simulated on the atomic scale using density functional theory techniques for the first time. The composition and behaviour of the epsilon phases are consistent ...

    • A primer in density functional theory 

      Fiolhais, Carlos; Nogueira, Fernando; Marques, Miguel A.L. (Springer, 2010)
      Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied tocompute properties of atoms and simple molecules, DFT has quickly become a ...