Theoretical Methods and Approximations

  • Weronika Walkosz
Part of the Springer Theses book series (Springer Theses)


This chapter describes the theoretical approaches and approximations used in standard first principles calculations. First, the Born Oppenheimer approximation is stated. Next, an overview of the basic formulation of density functional theory (DFT) is given, underlying its merits in describing various materials and their properties, but also pointing out the aspects which need further improvements. The Kohn–Sham ansatz, which provides a means of calculating properties of many-body system using independent-particle methods, is presented along with practical schemes for solving the resulting Kohn–Sham equations. Finally, the DFT+U method and its implementation within a pseudopotential-plane wave framework are introduced.


Density Functional Theory Local Density Approximation Electronic Wavefunctions Born Oppenheimer Approximation Sham Equation 
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© Springer Science+Business Media, LLC  2011

Authors and Affiliations

  1. 1.Argonne National LaboratoryArgonneUSA

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