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Large-Scale Electronic Structure Calculations in Solids

  • Paolo Giannozzi

Abstract

Electronic-structure calculations in solids have considerably evolved from early approaches (band structure calculations in periodic model potentials, aimed at reproducing simple crystals) into very sophisticated and powerful techniques. These techniques usually require no or very little experimental input beyond the basic information on atomic composition and some structural data. This is the origin of the (perhaps too ambitious) definitions of ab-initio, or first-principles, or (perhaps more appropriately) parameter-free, which usually label these techniques. In conjunction with the enormous increase in computer power (and the decrease in computer prices), ab-initio methods now allow us to accurately reproduce and even to predict electronic and structural properties of real materials, and not just the simplest ones. This predictive power makes a strong case in favour of ab-initio methods, whenever they are applicable, with respect to empirical or semiempirical methods. These are far less computationally demanding but also less reliable.

Keywords

Plane Wave Brillouin Zone Local Density Approximation Core State Quantum Molecular Dynamics 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • Paolo Giannozzi
    • 1
  1. 1.Scuola Normale SuperiorePisaItaly

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