A primer in density functional theory - download pdf or read online

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

ISBN-10: 3642057047

ISBN-13: 9783642057045

Density useful idea (DFT) is through now a well-established procedure for tackling the quantum mechanics of many-body platforms. initially utilized tocompute homes of atoms and straightforward molecules, DFT has speedy turn into a piece horse for extra advanced functions within the chemical and fabrics sciences. the current set of lectures, spanning the complete diversity from simple ideas to relativistic and time-dependent extensions of the idea, is the best advent for graduate scholars or nonspecialist researchers wishing to familiarize themselves with either the elemental and so much complicated options during this box.

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Armster, J. M. MacLaren, and M. Brajczewska, Phys. Rev. , 53, 13193 (1996)(E). 61. E. Engel and S. H. Vosko, Phys. Rev. , 44, 1446 (1991)(E). 62. S. Moroni, D. M. Ceperley, and G. Senatore, Phys. Rev. Lett. 75, 689 (1995). 63. K. Burke, J. P. Perdew, and D. C. Langreth, Phys. Rev. Lett. 73, 1283 (1994). 54 John P. Perdew and Stefan Kurth 64. K. Burke, J. P. Perdew, and M. Ernzerhof, J. Chem. Phys. 109, 3760 (1998). 65. M. Ernzerhof, in Macmillan Encyclopedia of Physics (Macmillan Publishing Company, New York, 1996), Vol.

The local spin density approximation to Exc , which is the leading term of the gradient expansion, provides rather realistic results for atoms, molecules, and solids. But the second-order term, which is the next systematic correction for slowly-varying densities, makes Exc worse. There are two answers to the seeming paradox of the previous paragraph. ). The second is this: The LSD approximation to the exchange-correlation hole is the hole of a possible physical system, the uniform electron gas, and so satisīŦes many exact constraints, as discussed in Sect.

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. 29. 91. A. D. Becke, A. Savin, and H. Stoll, Theoret. Chim. Acta 91, 147 (1995). 92. R. Merkle, A. Savin, and H. Preuss, J. Chem. Phys. 97, 9216 (1992). 93. V. Tschinke and T. Ziegler, J. Chem. Phys. 93, 8051 (1990). 94. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).

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


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