Advances In Density Functional Theory by Per-Olov Löwdin (Eds.) PDF

By Per-Olov Löwdin (Eds.)

ISBN-10: 0120348322

ISBN-13: 9780120348329

Quantum mechanics can describe the distinct constitution and behaviour of topic, from electrons, atoms, and molecules, to the total universe. it really is one of many fields of data that yield remarkable precessions, restricted in basic terms by means of the computational assets on hand. between those equipment is density useful conception (DFT), which allows one to unravel the equations of quantum mechanics extra successfully than with any similar procedure. the current quantity represents the main accomplished precis presently to be had in density practical conception and its purposes in chemistry from atomic physics to molecular dynamics. DFT is at the moment getting used by way of greater than fifty percentage of computational chemists. learn more... summary: Quantum mechanics can describe the unique constitution and behaviour of subject, from electrons, atoms, and molecules, to the total universe. it's one of many fields of information that yield notable precessions, constrained in basic terms by means of the computational assets on hand. between those tools is density practical idea (DFT), which allows one to resolve the equations of quantum mechanics extra successfully than with any similar approach. the current quantity represents the main finished precis presently on hand in density practical idea and its purposes in chemistry from atomic physics to molecular dynamics. DFT is at the moment getting used via greater than fifty percentage of computational chemists

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Levy [ I l l A. Gorling and M. Levy, Phys. Rev. B 47, 13105 (1993). [I21 M. Levy, Int. J. Quantum Chem. S 23, 617 (1989). [I31 A. Gorling and M. Levy, Phys. Rev. A 45, 1509 (1992). 1141 D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975). [I51 0. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976). [16] A. D. Becke, J. Chem. Phys. 98, 1372 (1993). [I71 A. D. Becke, J. Chem. Phys. 98, 5648 (1993). [18] M. Levy, N. A. March, and N. C. Handy, J. Chem. Phys. 104, 1989 (1996).

U. M. Dreizler (Plenum Press, New York, 1995). M. U. Gross, Density Functional Theory (Springer, Berlin, 1990). G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989). [4] T. U. Gross, Chem. Phys. Lett. 240, 141 (1995). [5] M. J. U Gross, Phys. Rev. Lett. 76, 1212 (1996). B. Krieger, Y. J. Iafrate, Phys. Rev. A 45, 101 (1992). T. K. Horton, Phys. Rev. 90, 317 (1953). D. F. Shadwick, Phys. Rev. A 14, 36 (1976). P. R. Norman, Phys. Rev. B 26, 5445 (1982).

Although there can be many choices for the function G(s), the particular one advocated by Becke [29] is: G(x) = -2 z 1 + 7z sinh-’(2) ’ where 7 is a constant. Evaluations of the exchange energy of atoms and molecules using Eq. 5% [28]. V. Ludeiia eta/. , [28] the kinetic energy functional adopts the following form: T[p] = 22/3C33Jd3;p5/l”(F)[1 + aG(z)]. 5%. The absolute error is, however, an order of magnitude larger than those for exchange due to the fact that the absolute kinetic energy values are an order of magnitude larger than those for exchange.

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Advances In Density Functional Theory by Per-Olov Löwdin (Eds.)


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