By Per-Olov Löwdin (Eds.)

Quantum mechanics can describe the unique constitution and behaviour of topic, from electrons, atoms, and molecules, to the complete universe. it truly is one of many fields of information that yield notable precessions, restricted purely by way of the computational assets to be had. between those tools is density practical conception (DFT), which allows one to unravel the equations of quantum mechanics extra successfully than with any comparable strategy. the current quantity represents the main entire precis at present on hand in density useful idea and its functions in chemistry from atomic physics to molecular dynamics. DFT is at present getting used by way of greater than fifty percentage of computational chemists. learn more... summary: Quantum mechanics can describe the specific constitution and behaviour of subject, from electrons, atoms, and molecules, to the total universe. it truly is one of many fields of data that yield remarkable precessions, restricted simply by means of the computational assets to be had. between those tools is density sensible conception (DFT), which allows one to unravel the equations of quantum mechanics extra successfully than with any comparable technique. the current quantity represents the main finished precis at present on hand in density useful conception and its functions in chemistry from atomic physics to molecular dynamics. DFT is at the moment getting used by means of greater than fifty percentage of computational chemists

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B. Krieger, J. J . Iafrate, Bull. Am. Phys. SOC. 41,748 (1996). [21] J. B. J. Iafrate, Bull. Am. Phys. 41,748 (1996). 1221 J. B. Krieger, Y. J. Iafrate, Phys. Rev. A 54,3939 (1996). B. Krieger, Y. Li, Y. J. Iafrate, Int. J . Quantum Chem. 61,273 (1997). 124) U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972). M. K. Rajagopal, Sol. State Commun. 10,1157 (1972). 1261 A. Gorling and M. Levy, Phys. Rev. A 50,196 (1994). [27] C. J. Umrigar, and X. Gonze, Phys. Rev. A (1996), (submitted). O. Almbladh and U.

Future work for designing approximations specifically to EP"[n] is needed. However, the data in the table partially explain the results obtained by Fuentealba and Savin [47]. They have found that the WL functional gives better results than the LYP when used as a "tack-on" functional. Other exact numbers for the traditional DFT correlation energy are available from works by Umrigar and Gonze [48,49]. IV. RelationshipsInvolving the High-Density Limit of the Correlation Potential Recently, Gorling and Levy 1361 by means of their DFT perturbation theory have derived the following high-density identity connecting EJ')[n] and its functional derivative, v,(')( [n];r) : In the above expression, v,")([nk];r), u([nk];r) and v,([n'];r) are the functional derivatives of EJ2)[nk],U[nk] and E,[nkJ with respect to the density.

Lett. 263, 499 (1996). [20] J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). [21] M. Ernzerhof, K. Burke, and J. P. M. Seminario, Theoretical and Computational Chemistry, Elservier, Amsterdam, 1996. [22] K. Burke, M. Ernzerhof, and J. P. Perdew, Chem. Phys. , to appear. [23] M. Ernzerhof, J. P. Perdew, and K. Burke, Int. J. , to appear. [24] S. Liu and R. G. Parr, Phys. Rev. A 53, 2211 (1996). [25] S . Ivanov and M. Levy, unpublished. [26] S. Ivanov and M. Levy, unpublished.