@article{3c1b91d0e2214c8ca74897a45653474f,

title = "The gaussian-type orbitals density-functional approach to finite systems",

abstract = "The linear combination of Gaussian-type orbitals (LCGTO) approach to Xa and density functional theory is reviewed, with particular emphasis on applications to large molecules and clusters. Fitting the potential is central to the LCGTO approach, and efficient and accurate ways to do so are described. Model cluster calculations apply these methods to the adsorption of alkali atoms and carbon monoxide on transition metal surfaces as well as the problem of CO vibrational shifts upon alkali coadsorption.",

author = "Dunlap, {B. I.} and N. R{\"o}sch",

note = "Funding Information: increases as the square root of the number of points. As an alternative, a stationarity principle has been discussed that is restricted to the Xa form of the XC functional, however. This latter form would have the added benefit of allowing the calculation of completely analytical energy gradients, an indispensible tool for geometry studies of complex compounds, with their often soft motions on potential surfaces embedded in high-dimensional spaces. We have presented an application to an important chemisorption problem that also demonstrates the class of problems that may be tackled with the GTO formalism today. Not only can we study relatively simple effects in adsorbation, such as the vibrational frequencies of various adsorbed atoms and diatomics in the low coverage limit, but, given sufficient insight, we have the computational means available to attack problems in more complex adsorbate systems, such as to quantify how alkali metal coadsorption lowers the vibrational frequency of carbon monoxide so much. ACKNOWLEDGMENT It is a pleasure to acknowledge many stimulating discussions with E. Bertel, M. Cook, D. Menzel, J.W. Mintmire, and H.-P. Steinruck. We thank A. Gorling, P. Knappe, J. Lauber and P. Sand1 for their dedicated work in developing and applying the LCGTO-LDF program package. The work of N.R. was supported by the Deutsche Forschungsgemeinschaft through Sonderforschungs-bereich 128 and by the Fonds der Chemischen Industrie. Computer time of the Munich group was generously supplied by the Leibniz-Rechenzentrum der Bayerischen Akademie der Wissenschaften, Miinchen. REFERENCES 1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 2. N.H. March, in Theory of the Inhomogeneous Electron Gas, eds. S. Lundqvist and N.H. March (Plenum, New York, 1983) p. 1. 3. J.C. Slater, Phys. Rev. 81, 385 (1951). 4. J.C. Slater, Quantum Theory of Molecules and Solids, Vol. 4 (McGraw-Hill, New York, 1974). 5. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965). 6. M. Levy, Phys. Rev. A 26, 1200 (1982). 7. E.H. Lieb, Int. J. Quantum Chem. 24, 243 (1983). 8. G.B. Bachelet, E.R. Hamman and M. Schliiter, Phys. Rev. B 26, 4199 (1982). 9. W. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab Initio Molec-ular Orbital Theory ( Wiley-Interscience, New York, 1986). 10. M.R. Pederson, R.A. Heaton and C.C. Lin, J. Chem. Phys. 82, 2688 (1985). 11. P.S. Bagus and B.I. Bennett, Znt. J. Quantum Chem. 9, 143 (1975). 12. 0. Gunnarsson and B.I. Lundqvist, Phys. Rev. B 13, 4274 (1976). 13. P.-0. Lowdin, Phys. Rev. 9, 1474 (1955). 14. J.W.D. Connolly, in Modern Theoretical Chemistry, Vol. 7, ed. G.A. Segal (Plenum, New York, 1977) p. 105. 15. B.I. Dunlap, Adv. Chem. Phys. 69, 287 (1987).",

year = "1990",

month = jan,

doi = "10.1016/S0065-3276(08)60603-6",

language = "English",

volume = "21",

pages = "317--339",

journal = "Advances in Quantum Chemistry",

issn = "0065-3276",

publisher = "Academic Press Inc.",

number = "C",

}