Local-density approximation

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model. In this regard, LDA is generally synonymous with functionals based on the HEG approximation, which are then applied to realistic systems (molecules and solids).

In general, for a spin-unpolarized system, a local-density approximation for the exchange-correlation energy is written as

${\displaystyle E_{\rm {xc}}^{\mathrm {LDA} }[\rho ]=\int \rho (\mathbf {r} )\epsilon _{\rm {xc}}(\rho (\mathbf {r} ))\ \mathrm {d} \mathbf {r} \ ,}$

where ρ is the electronic density and є_xc is the exchange-correlation energy per particle of a homogeneous electron gas of charge density ρ. The exchange-correlation energy is decomposed into exchange and correlation terms linearly,

${\displaystyle E_{\rm {xc}}=E_{\rm {x}}+E_{\rm {c}}\ ,}$

so that separate expressions for E_x and E_c are sought. The exchange term takes on a simple analytic form for the HEG. Only limiting expressions for the correlation density are known exactly, leading to numerous different approximations for є_c.

Local-density approximations are important in the construction of more sophisticated approximations to the exchange-correlation energy, such as generalized gradient approximations (GGA) or hybrid functionals, 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.

The local-density approximation was first introduced by Walter Kohn and Lu Jeu Sham in 1965.^[1]