Download A Primer in Density Functional Theory by Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques PDF

By Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques

Density sensible concept (DFT) is through now a well-established approach for tackling the quantum mechanics of many-body structures. initially utilized to compute houses of atoms and straightforward molecules, DFT has quick develop into a piece horse for extra complicated purposes within the chemical and fabrics sciences. the current set of lectures, spanning the total diversity from easy rules to relativistic and time-dependent extensions of the speculation, is the fitting creation for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the fundamental and so much complex innovations during this box.

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85). 100), Exc typically becomes more negative as the on-top hole density n ¯ xc (u) gets more negative. 20 John P. 1 Uniform Coordinate Scaling The more we know of the exact properties of the density functionals Exc [n] and Ts [n], the better we shall understand and be able to approximate these functionals. 40). 103) where r1 = γr and r1 = γr . 59). 43). Thus the constrained search for the unscaled density maps into the constrained search for the scaled density, and [38] Ts [nγ ] = γ 2 Ts [n] .

183) s= 2 9π 2kF n 2(3π 2 )1/3 n4/3 which measures how fast and how much the density varies on the scale of the local Fermi wavelength 2π/kF . For the energy of an atom, molecule, or solid, the range 0 ≤ s ≤ 1 is very important. The range 1 ≤ s ≤ 3 is somewhat important, more so in atoms than in solids, while s > 3 (as in the exponential tail of the density) is unimportant [70,71]. Other measures of density inhomogeneity, such as p = ∇2 n/(2kF )2 n, are also possible. Note that s and p are small not only for a slow density variation but also for a density variation of small amplitude (as in Sect.

134) or 3/5 of the Fermi energy. In other notation, ts (n) = 2/3 3 3 (9π/4) (3π 2 n)2/3 = 10 rs2 10 . , from the fermion character of the electron. 88): (r + uσ, rσ) = ρλ=0 1 θ(kF − k) k = 1 (2π)3 kF 0 exp(−ik · (r + u)) exp(ik · r) √ √ V V dk 4πk 2 dΩk exp(−ik · u) 4π kF sin(ku) 1 = dk k 2 2 2π 0 ku kF3 sin(kF u) − kF u cos(kF u) . 137) which ranges from −n/2 at u = 0 (where all other electrons of the same spin are excluded by the Pauli principle) to 0 (like 1/u4 ) as u → ∞. The exchange energy per electron is ex (n) = ∞ 0 du 2πunx (u) = − 3 kF .

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