Local-density approximation: Difference between revisions

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Local-density approximations are important in the construction of more sophisticated approximations to the exchange-correlation energy, such as [[generalized gradient approximation]]s or [[hybrid functional]]s, as a desirable property of any approximate exchange-correlation functional is that it reproduce the exact results of the HEG for non-varying densities. As such, LDA's are often an explicit component of such functionals.
 
== Applications ==
 
Local density approximations, as with Generalised Gradient Approximations (GGA) are employed extensively by [[solid-state physiscs |solid state physicists]] in ab-initio DFT studies to interpret electronic and magnetic interactions in semiconductor materials including semiconducting oxides and [[Spintronics]]. The importance of these computational studies stems from the system complexities which bring about high sensitivity to synthesis parameters necessitating first-principles based analysis. The prediction of [[Fermi-level]] and band structure in doped semiconducting oxides is often carried out using LDA incorporated into simulation packages such as CASTEP and DMol3 <ref>{{cite journal| last1=Segall| first1=M.D.| last2=Lindan| first2=P.J | title= First-principles simulation: ideas, illustrations and the CASTEP code | journal= Journal of Physics: Condensed Matter | year= 2002| volume=14| issue=11| pages=2717}}</ref>. However an underestimation in [[Band gap]] values often associated with LDA and [[Density_functional_theory#Approximations_.28exchange-correlation_functionals.29|GGA]] approximations may lead to false predictions of impurity mediated conductivity and/or carrier mediated magnetism in such systems. <ref>{{cite journal| last1=Assadi| first1=M.H.N| last2=et al.| title= Theoretical study on copper's energetics and magnetism in TiO<sub>2</sub> polymorphs| journal= Journal of Applied Physics | year=2013| volume=113| issue=23| pages= 233913| url=http://arxiv.org/ftp/arxiv/papers/1304/1304.1854.pdf| doi=10.1063/1.4811539}}</ref>
 
 
== Homogeneous electron gas ==