A primer in density functional theory by Carlos Fiolhais, Fernando Nogueira, Miguel A.L. Marques

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

Density sensible conception (DFT) is through now a well-established technique for tackling the quantum mechanics of many-body structures. initially utilized tocompute houses of atoms and straightforward molecules, DFT has quick turn into a piece horse for extra advanced purposes within the chemical and fabrics sciences. the current set of lectures, spanning the full variety from easy ideas to relativistic and time-dependent extensions of the idea, is the suitable advent for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the elemental and so much complex options during this box.

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P. Perdew, T. Korhonen, and P. Ziesche, Phys. Rev. A 55, 4601 (1997). 83. D. C. Langreth and J. P. Perdew, Phys. Rev. B 21, 5469 (1980). 84. R. Colle and O. Salvetti, Theoret. Chim. Acta 37, 329 (1975). 85. J. P. Perdew, H. Q. Tran, and E. D. Smith, Phys. Rev. B 42, 11627 (1990). 86. S. Ivanov and M. Levy, J. Phys. Chem. A 102, 3151 (1998). 87. J. P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996). 88. J. C. Slater, The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974).

Levy, J. Phys. Chem. A 102, 3151 (1998). 87. J. P. Perdew and K. Burke, Int. J. Quantum Chem. 57, 309 (1996). 88. J. C. Slater, The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974). 89. H. Lee, C. Lee, and R. G. Parr, Phys. Rev. A 44, 768 (1991). 90. K. Burke, J. P. Perdew, and M. Levy, in Modern Density Functional Theory: A Tool for Chemistry, Vol. 2 of Theoretical and Computational Chemistry, edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam, 1995), p.

The GGA to be derived in Sect. 4 will preserve all the good or mixed features of LSD listed above, while eliminating bad features (1) and (2) but not (3)–(5). Elimination of (3)–(5) will probably require the construction of Exc [n↑ , n↓ ] from the Kohn-Sham orbitals (which are themselves highlynonlocal functionals of the density). For example, the self-interaction correction [9,68] to LSD eliminates most of the bad features (3) and (4), but not in an entirely satisfactory way. 36 John P. 2 Gradient Expansion Gradient expansions [6,69], which offer systematic corrections to LSD for electron densities that vary slowly over space, might appear to be the natural next step beyond LSD.

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