Molecular DFT

Introduction to Molecular Approaches of Density Functional Theory

Jan K. Labanowski (`jkl@ccl.net`)

Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43221-1153

Return to index

REFERENCES

Andzelm J. and Wimmer E. (1992), J. Chem. Phys., 96, 1280.
Barth, von U., Hedin L. (1979), Phys. Rev. A, 20, 1693.
Bartlett R.J., Stanton J.F. (1994), In: Reviews in Computational Chemistry, Volume V, Lipkowitz, K.B. and Boyd D.B. Editors, pp. 65-169, VCH Publishers, New York.
Bartolotti L.J., Flurchick K. (1996), In: Reviews in Computational Chemistry, Volume VII, Lipkowitz, K.B. and Boyd D.B. Editors, pp. 187-216, VCH Publishers, New York.
Becke A.D. (1988), Phys. Rev. A, 38, 3098.
Becke A.D. (1992), J. Chem. Phys., 96, 2155.
Becke A.D. (1993), J. Chem. Phys., 98, 1372; 98, 5648;
Becke A.D. and Dickinson R.M. (1990), J. Chem. Phys., 92, 3610.
Blaha P., Schwarz K., Dufek P., Augustyn R. (1995), WIEN95, Technical University of Vienna.
Bloch F. (1929), Z. Physik, 57, 545.
Boerrigter P.M., te Velde G., Baerends E.J., Int. J. Quant. Chem., 33, 87.
Born M., Oppenheimer J.R. (1927), Ann. Physik, 84, 457.
Clementi E., Chakravorty S.J., Corongiu G., Flores J.R., Sonnad V. (1991), In: Modern Techniques in Computational Chemistry - MOTECC-91, Clementi E., Editor, pp. 23-113, Escom, Leiden.
Clementi E., Corongiu G., Stradella O.G. (1991), ibid., pp. 295-379.
Curtis L.A., Raghavachari K., Trucks G.W., Pople J.A. (1991), J. Chem. Phys., 94, 7221.
Dirac P.A.M. (1930), Proc. Cambridge Phil. Soc., 26, 376.
Dreizler R.M. and Gross E.K.U (1990), Density Functional Theory: An Approach to the Quantum Many-Body Problem, Springer-Verlag, Berlin.
Dunlap B.I. and Rösch N. (1990), Adv. Quant, Chem., 21, 317-339.
Dunlap B.I. (1991), In: Density Functional Methods in Chemistry, J.K. Labanowski, J.W. Andzelm, Editors; pp. 49-60, Springer-Verlag, New York.
Dunlap B.I. and Andzelm J., Physical Review A, 45, 81.
Dunlap B.I. (1995), In: Modern Density Functional Theory - A Tool for Chemistry, Theoretical and Computational Chemistry, Volume 2, Seminario J. and Politzer P., Editors, pp. 151-167, Elsevier, Amsterdam, 1995.
Ellis D.E. & Painter G.S. (1970), Phys. Rev. B, 2, 2887/
Gáspár R. (1954), Acta Phys. Acad. Sci. Hung., 3, 263.
Hartree D.R. (1928), Proc. Cambridge Phil. Soc., 24, 89.
Fermi E. (1928), Z. Physik, 48, 73.
Fock V. (1930), Z. Physik, 61, 126 (1930); 62, 795.
Gilbert T.L. (1975), Phys. Rev. B, 12, 2111.
Gross E.K.U and Kurth S. (1994), In: Relativistic and Electron Correlation Effects in Molecules, NATO ASI Series, Ser. B, Volume 318, Malli G.L., Editor, pp. 367-409, Plenum Press, New York.
Harriman J.E. (1980), Phys. Rev. A, 24, 680.
Harris J. (1984), Phys. Rev. A, 29, 1648.
Hehre W.J., Radom L., Schleyer P.v.R, Pople J.A. (1986), Ab Initio Molecular Orbital Theory, John Willey & Sons, New York.
Hohenberg P., Kohn W. (1964), Phys. Rev. B, 136, 864.
Hohenberg P.C., Kohn W., Sham L.J. (1990), Adv. Quant. Chem., 21, 7.
Janak J.F. (1979), Phys. Rev. B, 18, 7165.
Johnson B.G. (1995), In: Modern Density Functional Theory - A Tool for Chemistry, Theoretical and Computational Chemistry, Volume 2, Seminario J. and Politzer P., Editors, pp. 169 - 219, Elsevier, Amsterdam, 1995.
Johnson B.G., Gill P.M.W, Pople J.A. (1993), J. Chem. Phys., 98, 5612.
Johnson K.H. (1973) Adv. Quant. Chem., 7, 143.
Johnson K.H. (1975) Ann. Rev. Phys. Chem., 26, 39.
Jones R.O. and Gunnarsson O. (1989), Rev Mod. Phys., 61, 689-746.
Kohn W. (1985), In: Highlights of Condensed Matter Theory, Bassani F., Fumi F., Tossi M.P., Editors, p. 1, North-Holland, Amsterdam.
Kohn W. and Sham L.J. (1965), Phys. Rev. A, 140, 1133.
Komornicki A. and Fitzgerald G. (1993), J. Chem. Phys., 98, 1398.
Labanowski J.K. and Andzelm J.W. (1991) Density Functional Methods in Chemistry, Springer-Verlag, New York.
Langreth D.C., Vosko S.H. (1990), Adv. Quant. Chem., 21, 175.
Lee C., Yang W., Parr R.G. (1988), Phys. Rev. B, 37, 785.
Levine I.N. (1983), Quantum Chemistry, Allyn and Bacon, Boston.
Levy M. (1982), Phys. Rev. A, 26, 1200.
Lieb E. (1983), Int. J. Quant. Chem., 24, 243.
March N.H. (1957), Adv. Phys., 6, 1.
McWeeny R. and Sutcliffe B.T. (1969), Methods of Molecular Quantum Mechanics, Academic Press, London.
Murray C.W., Handy N.C., Laming G.C. (1993), Mol. Phys., 78, 997; 80, 1121.
Neshev N.M. and Proynov E.I. (1993), J. Mol. Catal., 54, 484.
Parr R.G. (1963), Quantum Theory of Molecular Electronic Structure, Benjamin, New York.
Parr R.G. and Yang W. (1989), Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York.
Parr R.G. (1994), Phil. Mag., 69, 737.
Pauli W., Jr. (1925), Z. Physik, 31, 765.
Perdew J.P. (1986), Phys. Rev. B, 33, 8822; 34, 7406E.
Perdew J.P. and Wang Y. Phys. Rev. B, 33, 8800.
Perdew J.P. and Zunger A. (1981), Phys. Rev. B., 23, 5041.
Petkov I.Z, Stoitsov M., Kryachko E. (1986), Int. J. Quant. Chem., 29, 146.
Pilar F.L. (1968), Elementary Quantum Mechanics, McGraw-Hill, New York.
Seminario J. and Politzer P., Editors, (1995), Modern Density Functional Theory - A Tool for Chemistry, Theoretical and Computational Chemistry, Volume 2, Elsevier, Amsterdam, 1995.
Roothaan C.C.J. (1951), Rev. Mod. Phys., 23, 69 (1951);
Roothaan C.C.J. (1960), Rev. Mod. Phys., 32, 179 (1960).
Salahub D.R., Fournier R., M ynarski P., Papai I., St-Amant A., Ushio J. (1991), In: Density Functional Methods in Chemistry, Labanowski J. and Andzelm J., Eds., pp. 77-100, Springer-Verlag, New York.
Salahub D.R., Castro M., Proynov E.I. (1994), In: Relativistic and Electron Correlation Effects in Molecules, NATO ASI Series, Ser. B, Volume 318, Malli G.L., Editor, pp. 411-445, Plenum Press, New York.
Schrödinger E. (1926), Ann. Phys., 79, 361, 486; 80, 437; 81, 109.
Schwartz K. (1972), Phys. Rev. B, 5, 2466.
Schwartz K. (1974), Theor. Chim. Acta, 34, 225.
Slater J.C. (1930), Phys. Rev., 35, 210.
Slater J.C. (1951), Phys. Rev., 81, 385.
Slater J.C. (1968), Quantum Theory of Matter, McGraw-Hill, New York.
Slater J.C. (1974), Quantum Theory of Molecules and Solids, Volume 4, The self-consistent field for molecules and solids, McGraw-Hill, New York.
St-Amant, A. (1996), In: Reviews in Computational Chemistry, Volume VII, Lipkowitz, K.B. and Boyd D.B. Editors, pp. 217-259, VCH Publishers, New York.
Szabo A., and Ostlund N.S. (1989), Modern Quantum Chemistry, NcGraw-Hill, New York.
Teter M.P., Payne M.C., Allan D.C. (1989), Phys. Rev. B, 40, 12255.
Thomas L.H. (1927), Proc. Cambridge Phil. Soc., 23, 542.
Vosko S.J., Wilk L., Nusair M. (1980), Can. J. Chem., 58, 1200.
Yang W. (1991), Phys. Rev. Lett., 66, 1438.
Zhou Z. (1995), Modern Density Functional Theory - A Tool for Chemistry, Theoretical and Computational Chemistry, Volume 2, Seminario J. and Politzer P., Editors, pp. 125 - 150, Elsevier, Amsterdam, 1995.
Zhow Q., Parr R.G. (1933), J. Chem. Phys., 98, 1.
Ziegler T. (1991), Chem. Rev., 91, 651.

Return to index

Introduction to Molecular Approaches of Density Functional Theory

Jan K. Labanowski (jkl@ccl.net)

REFERENCES

Jan K. Labanowski (`jkl@ccl.net`)