Get Electronic Density Functional Theory: Recent Progress and PDF

By John F. Dobson, Giovanni Vignale, Mukunda P. Das

ISBN-10: 148990316X

ISBN-13: 9781489903167

ISBN-10: 1489903186

ISBN-13: 9781489903181

This ebook is an consequence of the overseas Workshop on digital Density sensible concept, held at Griffith college in Brisbane, Australia, in July 1996. Density practical thought, status because it does on the boundary among the disciplines of physics, chemistry, and fabrics technological know-how, is a smart mixer. Invited specialists from North the USA, Europe, and Australia mingled with scholars from numerous disciplines, speedily taking on the casual type for which Australia is legendary. an inventory of individuals is given on the finish of the e-book. Density practical thought (DFT) is a refined method of the very tough challenge of predicting the habit of many interacting debris. a massive software is the research of many-electron structures. This was once the workshop subject, embracing inter alia computational chemistry and condensed subject physics. DFT circumvents the extra conceptually user-friendly (but extra computationally extensive) process during which one solves the many-body Schrodinger equation. It is predicated as an alternative on quite soft issues related to the electron quantity density. for a few years the pioneering paintings of Kohn and Sham (the neighborhood Density Ap­ proximation of 1965 and fast extensions) represented the state-of-the-art in DFT. This technique used to be familiar for its attractive simplicity and computability, yet gave quite modest accuracy. within the previous couple of years there was a renaissance of curiosity, particularly mostly as a result of the outstanding luck of the hot new release of gradient functionals whose initiators comprise invitees to the workshop (Perdew, Parr, Yang).

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Extra resources for Electronic Density Functional Theory: Recent Progress and New Directions

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17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. G. Parr and W. Yang, Density FUnctional Theory of Atoms and Molecules (Oxford, New York, 1989). M. U. Gross, Density FUnctional Theory (Springer-Verlag, Berlin, 1990). M. Levy, Proc. Nat!. Acad. Sci. ) 76,6062 (1979). E. H. Lieb, Int. J. Quantum Chem. 24, 224 (1983). P. Hohenberg and W. Kohn, Phys. Rev. 136, B 864 (1964). M. P. Perdew, Phys. Rev. A 32, 2010 (1985). M. Levy, Int. J. Quantum Chem. 823,617 (1989). C. P. Perdew, Solid State Commun. 17,1425 (1975).

35). McWeeny [83] tested Eq. (34) for the uniform electron gas, and found a realistic correlation energy over the range of valence electron densities. However, Eq. (35) and its LYP counterpart give only about half of the true correlation energy for the uniform gas over this range [16,84]. The problem is partly that Eq. (35) misses parallel-spin correlation. ) Thus, while LYP yields excellent results for many small molecules [81], it must fail for bulk metals and large metallic clusters, and perhaps also for large molecules like C 20 [85].

Rev. B 46, 12947 (1992). D. Mahan, Many-Particle Physics, 2nd ed. (Plenum Press, New York, 1990). J. C. Kimball, Phys. Rev. A 7, 1648 (1973). D. C. Langreth, unpublished. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989). K. Burke and J. P. Perdew, Int. J. Quantum Chern. 56, 199 (1995). M. P. Perdew, and K. Burke, in Density FUnctional Theory, edited by R. Nalewajski (Springer, Berlin, 1996). W. J. Sham, Phys. Rev. 140, A 1133 (1965). D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).

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Electronic Density Functional Theory: Recent Progress and New Directions by John F. Dobson, Giovanni Vignale, Mukunda P. Das


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