CCL Home Page
Up Directory CCL dft_refs.html
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 tex2html_wrap2345 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

Modified: Sun Mar 30 17:00:00 1997 GMT
Page accessed 3327 times since Fri Jan 31 14:19:13 2003 GMT