Abstract
We employ the recently generated energy density functional for Hooke’s atom [Ludeña EV et al (2004) Intern J Quantum Chem 99:297], to which we introduce a simplification for the kinetic energy term, to evaluate the total energy of the helium atom and of the two-electron ions Li+ and Be++. Using accurate representations for the one-particle densities of these systems we show that the energy density functional for Hooke’s atom leads, in these cases, to energy values that are below the exact ones. We discuss the implication of this finding with respect to the existence of a universal energy functional in DFT.
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Ludeña EV, Gómez D, Karasiev V, Nieto P (2004). Int J Quantum Chem 99:297
Kestner NR, Sinanoğlu O (1962). Phys Rev 128:2687
Taut M (1993). Phys Rev A 48:3561
Kais S, Hershbach DR, Levine RD (1989). J Chem Phys 91:7791
Merkt U, Huser J, Wagner M (1991). Phys Rev B 43:7320
Laufer PM, Krieger JB (1986). Phys Rev A 33:1480
Samanta A, Ghosh SK (1991). Phys Rev A 43:6395
Kais S, Hershbach DR, Handy NC, Murray CW, Laming GJ (1993). J Chem Phys 99:417
Filippi C, Umrigar CJ, Taut M (1994). J Chem Phys 100:1290
Burke K, Perdew JP, Levy M (1995). In: Modern density functional theory. A tool for chemistry, Seminario JM, Politzer P (Eds.). Elsevier: Amsterdam p. 29
Huang CJ, Umrigar CJ (1997). Phys Rev A 56:290
Sahni V (1997). Phys Rev A 55:1846
Cioslowski J, Pernal K (2000). J Chem Phys 11:8434
Karwowski J, Cyrnek L (2004). Ann Phys (Leipzig). 13:181
Ludeña EV, Karasiev V, Artemyev A, Gómez D (2000). In: Many-electron densities and reduced density matrices, Cioslowski J (Ed.). Kluwer:Dordrecht p. 209
Artemyev A, Ludeña EV, Karasiev V (2002). J Mol Struct (Theochem). 580:47
Hohenberg PC, Kohn W (1964). Phys Rev 136:B864
Levy M (1979). Proc Nat Acad Sci USA 76:6062
Kryachko ES, Ludeña EV (1990). Energy density functional theory of many-electron systems. Kluwer, Dordrecht
Ludeña EV, López-Boada R (1996). Topics Curr Chem 180:169
Ludeña EV, López-Boada R, Karasiev V, Pino R, Valderrama E, Maldonado J, Colle R, Hinze J (1999). Adv Quant Chem 33:49
Ludeña EV, Karasiev V, López-Boada R, Valderrama E Maldonado J (1999). J Comput Chem 20:155
Hylleraas EA (1929). Z Phys 54:347; see also, Koga T (1990). J Chem Phys 93:3720
Koga T, Kasai Y, Thakkar AJ (1993). Int J Quantum Chem 46:689
Ludeña EV (2004). J Mol Struct (Theochem). 709:25
Calais JL, Löwdin P-O (1962). J Mol Spect 8:203
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Dedicated to Jean Paul Malrieu not only as a tribute to his scientific work, but chiefly, as a token of appreciation of his devotion to human, social and intellectual causes.
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Gómez, D., Ludeña, E.V., Karasiev, V. et al. Application of Exact Analytic Total Energy Functional for Hooke’s Atom to He, Li+ and Be++: An Examination of the Universality of the Energy Functional in DFT. Theor Chem Acc 116, 608–613 (2006). https://doi.org/10.1007/s00214-006-0106-4
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DOI: https://doi.org/10.1007/s00214-006-0106-4