New PDF release: A primer in density functional theory

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

ISBN-10: 3642057047

ISBN-13: 9783642057045

Density practical concept (DFT) is through now a well-established procedure for tackling the quantum mechanics of many-body structures. initially utilized tocompute homes of atoms and easy molecules, DFT has fast develop into a piece horse for extra complicated functions within the chemical and fabrics sciences. the current set of lectures, spanning the complete diversity from uncomplicated ideas to relativistic and time-dependent extensions of the speculation, is the correct advent for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the elemental and such a lot complex concepts during this box.

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Thus we will start with the good news about LSD, proceed to the mixed good/bad news, and close with the bad news. LSD has many correct formal features. It is exact for uniform densities and nearly-exact for slowly-varying ones, a feature that makes LSD well suited at least to the description of the crystalline simple metals. 115)), and the cor- 34 John P. 122)). LSD is properly size-consistent (Sect. 4). LSD provides a surprisingly good account of the linear response of the spin-unpolarized uniform electron gas (Sect.

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Perdew, Phys. Rev. Lett. 55, 1665 (1985). 13. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986); ibid. 40, 3399 (1989) (E). 14. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); ibid. 34, 7406 (1986) (E). 15. A. D. Becke, J. Chem. Phys. 84, 4524 (1986). 16. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 17. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 18. J. P. Perdew, in Electronic Structure of Solids ’91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991), p. 11. 19.

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


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