By John P. Perdew, Stefan Kurth (auth.), Carlos Fiolhais, Fernando Nogueira, Miguel A. L. Marques (eds.)

ISBN-10: 3540030832

ISBN-13: 9783540030836

Density useful concept (DFT) is by means of now a well-established technique for tackling the quantum mechanics of many-body platforms. initially utilized to compute homes of atoms and straightforward molecules, DFT has speedy develop into a piece horse for extra advanced functions within the chemical and fabrics sciences. the current set of lectures, spanning the complete diversity from easy rules to relativistic and time-dependent extensions of the idea, is the perfect creation for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the fundamental and so much complicated suggestions during this field.

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Extra resources for A Primer in Density Functional Theory

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The same is true over the whole valence-electron density range 2 ≤ rs ≤ 5, and results from a strong cancellation between the nonlocalities of exchange and correlation. 174), is strongly q-dependent or nonlocal. 174) suffice for q ≤ 2kF . Powerful reasons for the success of LSD are provided by the coupling constant integration of Sect. 5. 181) nunif xc (n↑ , n↓ ; u) where is the hole in an electron gas with uniform spin densities n↑ and n↓ . 85) (cusp condition). 95), the LSD on-top exchange hole nLSD x the Kohn-Sham wavefunction is a single Slater determinant.

217) where c = (3/4π)(9π/4)1/3 and −c/rs = ex (rs , ζ = 0) is the exchange energy per electron of a spin-unpolarized uniform electron gas. The enhancement factor Fxc (rs , ζ, s) shows the effects of correlation (through its rs dependence), 1 Density Functionals for Non-relativistic Coulomb Systems 45 spin polarization (ζ), and inhomogeneity or nonlocality (s). Fxc is the analog of 3α/2 in Slater’s Xα method [88], so its variation is bounded and plottable. 1 shows Fxc (rs , ζ = 0, s), the enhancement factor for a spinunpolarized system.

Mixed good and bad news about LSD is the fact that selfconsistent LSD calculations can break exact spin symmetries. As an example, consider “stretched H2 ”, the hydrogen molecule (N = 2) with a very large separation between the two nuclei. The exact ground state is a spin singlet (S = 0), with n↑ (r) = n↓ (r) = n(r)/2. But the LSD ground state localizes all of the spin-up density on one of the nuclei, and all of the spin-down density on the other. Although (or rather because) the LSD spin densities are wrong, the LSD total energy is correctly the sum of the energies of two isolated hydrogen atoms, so this symmetry breaking is by no means entirely a bad thing [66,67].

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A Primer in Density Functional Theory by John P. Perdew, Stefan Kurth (auth.), Carlos Fiolhais, Fernando Nogueira, Miguel A. L. Marques (eds.)


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