메뉴 건너뛰기




Volumn 7, Issue , 2007, Pages 187-216

An Introduction to Density Functional Theory

Author keywords

Born oppenheimer nonrelativistic approximation; Density functional theory; Functional maps; Orbital density formalism; Wavefunction functional theory

Indexed keywords

FUNCTIONAL THEORY; NONRELATIVISTIC; ORBITAL DENSITIES;

EID: 85050534684     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9780470125847.ch4     Document Type: Chapter
Times cited : (85)

References (97)
  • 3
    • 51149210200 scopus 로고
    • The Density Functional Formalism, Its Application and Prospects
    • R. O. Jones and O. Gunnarsson, Rev. Mod. Phys., 61, 689 (1989). The Density Functional Formalism, Its Application and Prospects.
    • (1989) Rev. Mod. Phys , vol.61 , pp. 689
    • Jones, R.O.1    Gunnarsson, O.2
  • 9
    • 84937022828 scopus 로고
    • The Calculation of Atomic Fields
    • L. H. Thomas, Proc. Cambridge Philos. Soc, 23, 542 (1927). The Calculation of Atomic Fields.
    • (1927) Proc. Cambridge Philos. Soc , vol.23 , pp. 542
    • Thomas, L.H.1
  • 10
    • 33846238566 scopus 로고
    • A Statistical Method for the Determination of Some Atomic Properties and the Application of This Method to the Theory of the Periodic System of Elements
    • E. Fermi, Z. Physik., 48, 73 (1928). A Statistical Method for the Determination of Some Atomic Properties and the Application of This Method to the Theory of the Periodic System of Elements.
    • (1928) Z. Physik , vol.48 , pp. 73
    • Fermi, E.1
  • 13
    • 84959186380 scopus 로고
    • Note on Exchange Phenomena in the Thomas Atom
    • P. A. M. Dirac, Proc. Cambridge Philos. Soc, 26,376 (1930). Note on Exchange Phenomena in the Thomas Atom.
    • (1930) Proc. Cambridge Philos. Soc , vol.26 , pp. 376
    • Dirac, P.A.M.1
  • 14
    • 36149010772 scopus 로고
    • On the Stability of Molecules in the Thomas-Fermi Theory
    • E. Teller, Rev. Mod. Phys., 34, 627 (1962). On the Stability of Molecules in the Thomas-Fermi Theory.
    • (1962) Rev. Mod. Phys , vol.34 , pp. 627
    • Teller, E.1
  • 15
    • 0002957088 scopus 로고
    • Formation of Stable Molecules Within the Statistical Theory of Atoms
    • N. L. Balazs, Phys. Rev. 156, 42 (1967). Formation of Stable Molecules Within the Statistical Theory of Atoms.
    • (1967) Phys. Rev , vol.156 , Issue.42
    • Balazs, N.L.1
  • 16
    • 0001193258 scopus 로고
    • Thomas-Fermi Theory Revisited
    • E. H. Lieb and B. Simon, Phys. Rev. Lett., 31, 681 (1973). Thomas-Fermi Theory Revisited.
    • (1973) Phys. Rev. Lett , vol.31 , pp. 681
    • Lieb, E.H.1    Simon, B.2
  • 17
    • 33846040104 scopus 로고
    • The Thomas-Fermi Theory of Atoms, Molecules and Solids
    • E. H. Lieb and B. Simon, Adv. Math., 23, 22 (1977). The Thomas-Fermi Theory of Atoms, Molecules and Solids.
    • (1977) Adv. Math , vol.23 , pp. 22
    • Lieb, E.H.1    Simon, B.2
  • 18
    • 0001371245 scopus 로고
    • Non-Relativistic Self-Consistent Field Theory. II
    • S. Fraga, Theoret. Chim. Acta, 2,406 (1964). Non-Relativistic Self-Consistent Field Theory. II.
    • (1964) Theoret. Chim. Acta , vol.2 , pp. 406
    • Fraga, S.1
  • 19
    • 51149214209 scopus 로고
    • Stability of Matter
    • E. H. Lieb, Rev. Mod. Phys., 48, 553 (1976). Stability of Matter.
    • (1976) Rev. Mod. Phys , vol.48 , pp. 553
    • Lieb, E.H.1
  • 20
    • 22744447543 scopus 로고
    • Zur Theorie der Kernmassen
    • C. F. von Weizsacker, Z. Physik, 96, 431 (1935). Zur Theorie der Kernmassen.
    • (1935) Z. Physik , vol.96 , pp. 431
    • von Weizsacker, C.F.1
  • 21
    • 0002749287 scopus 로고
    • Quantum Corrections to the Thomas-Fermi Equation
    • D. A. Kirzhnits, Sov. Phys. JETP 5, 64 (1957). Quantum Corrections to the Thomas-Fermi Equation.
    • (1957) Sov. Phys. JETP , vol.5 , Issue.64
    • Kirzhnits, D.A.1
  • 23
    • 0000381367 scopus 로고
    • Quantum Corrections to the Thomas-Fermi Approximation-The Kirzhnits Method
    • C. H. Hodges, Can. J. Phys., 51, 1428 (1973). Quantum Corrections to the Thomas-Fermi Approximation-The Kirzhnits Method.
    • (1973) Can. J. Phys , vol.51 , pp. 1428
    • Hodges, C.H.1
  • 24
    • 0001068258 scopus 로고
    • The Sixth-Order Term of the Gradient Expan-sion of the Kinetic Energy Density Functional
    • D. R. Murphy, Phys. Rev. A, 24,1682 (1981). The Sixth-Order Term of the Gradient Expan-sion of the Kinetic Energy Density Functional.
    • (1981) Phys. Rev. A , vol.24 , pp. 1682
    • Murphy, D.R.1
  • 25
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • P. Hohenberg and W. Kohn, Phys. Rev., 136, B864 (1964). Inhomogeneous Electron Gas.
    • (1964) Phys. Rev , vol.136 , Issue.B864
    • Hohenberg, P.1    Kohn, W.2
  • 26
    • 36749117171 scopus 로고
    • Electronegativity: The Density Functional Viewpoint
    • R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys., 68, 3801 (1978). Electronegativity: The Density Functional Viewpoint.
    • (1978) J. Chem. Phys , vol.68 , pp. 3801
    • Parr, R.G.1    Donnelly, R.A.2    Levy, M.3    Palke, W.E.4
  • 28
    • 0343626600 scopus 로고
    • A New Electroaffinity Scale: Together with Data on Valence States and Ionization Potentials and Electron Affinities
    • R. S. Mulliken, J. Chem. Phys., 2, 782 (1934). A New Electroaffinity Scale: Together with Data on Valence States and Ionization Potentials and Electron Affinities.
    • (1934) J. Chem. Phys , vol.2 , pp. 782
    • Mulliken, R.S.1
  • 29
    • 0347291894 scopus 로고
    • Absolute Hardness: Companion Parameter to Absolute Electronegativity
    • R. G. Parr and R. G. Pearson, J. Am. Chem. Soc, 105, 7512 (1983). Absolute Hardness: Companion Parameter to Absolute Electronegativity.
    • (1983) J. Am. Chem. Soc , vol.105 , pp. 7512
    • Parr, R.G.1    Pearson, R.G.2
  • 31
    • 84987070969 scopus 로고
    • On the Redistribution of Electrons for Chemical Reaction Systems
    • A. Tachibana and R. G. Parr, Int. J. Quantum Chem., 41,527 (1992). On the Redistribution of Electrons for Chemical Reaction Systems.
    • (1992) Int. J. Quantum Chem , vol.41 , pp. 527
    • Tachibana, A.1    Parr, R.G.2
  • 32
    • 0001717919 scopus 로고
    • The Concept of Pressure in Density Functional Theory
    • L. J. Bartolotti and R. G. Parr, J. Chem. Phys., 72, 1593 (1980). The Concept of Pressure in Density Functional Theory.
    • (1980) J. Chem. Phys , vol.72 , pp. 1593
    • Bartolotti, L.J.1    Parr, R.G.2
  • 33
    • 0042534101 scopus 로고
    • Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity
    • R. G. Parr and W. Yang, J. Am. Chem. Soc, 106, 4049 (1984). Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity.
    • (1984) J. Am. Chem. Soc , vol.106 , pp. 4049
    • Parr, R.G.1    Yang, W.2
  • 34
    • 36849137094 scopus 로고
    • A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons
    • K. Fukui, T. Yonezawa, and H. Shingu, J. Chem. Phys., 20, 722 (1952). A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons.
    • (1952) J. Chem. Phys , vol.20 , pp. 722
    • Fukui, K.1    Yonezawa, T.2    Shingu, H.3
  • 35
    • 36849118220 scopus 로고
    • Molecu-lar Orbital Theory of Orientation in Aromatic Heteroaromatic, and Other Conjugated Molecules
    • K. Fukui, T. Yonezawa, C. Nagata, and H. Shingu, J. Chem. Phys., 22, 1433 (1954). Molecu-lar Orbital Theory of Orientation in Aromatic Heteroaromatic, and Other Conjugated Molecules.
    • (1954) J. Chem. Phys , vol.22 , pp. 1433
    • Fukui, K.1    Yonezawa, T.2    Nagata, C.3    Shingu, H.4
  • 37
    • 0346948866 scopus 로고
    • Role of Frontier Orbitals in Chemical Reactions
    • K. Fukui, Science, 218, 747 (1987). Role of Frontier Orbitals in Chemical Reactions.
    • (1987) Science , vol.218 , pp. 747
    • Fukui, K.1
  • 38
    • 0022135674 scopus 로고
    • Hardness, Softness, and the Fukui Functions in the Electronic Theory of Metals and Catalysis
    • W. Yang and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A., 82, 6723 (1985). Hardness, Softness, and the Fukui Functions in the Electronic Theory of Metals and Catalysis.
    • (1985) Proc. Natl. Acad. Sci. U.S.A , vol.82 , pp. 6723
    • Yang, W.1    Parr, R.G.2
  • 39
    • 16244381588 scopus 로고
    • Molecular Hardness and Softness, Local Hardness and Softness, Hardness and Softness Kernels, and Relations among These Quantities
    • M. Berkowitz and R. G. Parr, J. Chem. Phys., 88, 2554 (1988). Molecular Hardness and Softness, Local Hardness and Softness, Hardness and Softness Kernels, and Relations among These Quantities.
    • (1988) J. Chem. Phys , vol.88 , pp. 2554
    • Berkowitz, M.1    Parr, R.G.2
  • 40
    • 85005577407 scopus 로고
    • Aspects of the Softness and Hardness Concepts of Density-Functional Theory
    • M. K. Harbola, P. K. Chattaraj, and R. G. Parr, Israel J. Chem., 31,395 (1991). Aspects of the Softness and Hardness Concepts of Density-Functional Theory.
    • (1991) Israel J. Chem , vol.31 , pp. 395
    • Harbola, M.K.1    Chattaraj, P.K.2    Parr, R.G.3
  • 41
    • 0001303460 scopus 로고
    • The Hardness Based Molecular Charge Sensitivities and Their Use in the Theory of Chemical Reactivity
    • K. D. Sen, Ed., Springer-Verlag, New York
    • R. Nalewajski, in Structure and Bonding: Chemical Hardness, Vol. 80, K. D. Sen, Ed., Springer-Verlag, New York, 1993. The Hardness Based Molecular Charge Sensitivities and Their Use in the Theory of Chemical Reactivity.
    • (1993) Structure and Bonding: Chemical Hardness , vol.80
    • Nalewajski, R.1
  • 42
    • 0018605084 scopus 로고
    • Universal Variational Functionals of Electron Densities, First-Order Density Matrices, and Natural Spin-Orbitals and Solution of the v-Representability Problem
    • M. Levy, Proc. Natl. Acad. Sci. U.S.A., 76, 6062 (1979). Universal Variational Functionals of Electron Densities, First-Order Density Matrices, and Natural Spin-Orbitals and Solution of the v-Representability Problem.
    • (1979) Proc. Natl. Acad. Sci. U.S.A , vol.76 , pp. 6062
    • Levy, M.1
  • 43
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Al 133
    • W. Kohn and L. J. Sham, Phys. Rev., 140, Al 133 (1965). Self-Consistent Equations Including Exchange and Correlation Effects.
    • (1965) Phys. Rev , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 44
    • 10044230569 scopus 로고
    • Electron Densities in Search of Hamiltonians. G. D. Mahan, Local Density Theory of Polarizability, Plenum Press, New York, 1990
    • M. Levy, Phys. Rev. A, 26, 1200 (1982). Electron Densities in Search of Hamiltonians. G. D. Mahan, Local Density Theory of Polarizability, Plenum Press, New York, 1990.
    • (1982) Phys. Rev. A , vol.26 , pp. 1200
    • Levy, M.1
  • 45
    • 0012597289 scopus 로고
    • Density-Functional Theory for Time-Dependent Systems
    • E. Runge and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984). Density-Functional Theory for Time-Dependent Systems.
    • (1984) Phys. Rev. Lett , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 46
    • 0000387043 scopus 로고
    • Time-Dependent Extension of the Hohenberg-Kohn-Levy Energy-Density Functional
    • L. J. Bartolotti, Phys. Rev. A, 1A, 1661 (1981). Time-Dependent Extension of the Hohenberg-Kohn-Levy Energy-Density Functional.
    • (1981) Phys. Rev. A , vol.1A , Issue.1661
    • Bartolotti, L.J.1
  • 47
    • 85080550007 scopus 로고
    • Erratum: Phys. Rev. A, 27,2248 (1983). Time-Dependent Kohn-Sham Density-Functional Theory
    • L. J. Bartolotti, Phys. Rev. A, 16,2248 (1982). Erratum: Phys. Rev. A, 27,2248 (1983). Time-Dependent Kohn-Sham Density-Functional Theory.
    • (1982) Phys. Rev. A , vol.16 , pp. 2248
    • Bartolotti, L.J.1
  • 48
    • 0000912099 scopus 로고
    • Schrodinger Fluid Dynamics of Many-Electron Systems in a Time-Dependent-Density-Functional Framework
    • B. M. Deb and S. K. Ghosh, J. Chem. Phys., 77, 342 (1982). Schrodinger Fluid Dynamics of Many-Electron Systems in a Time-Dependent-Density-Functional Framework.
    • (1982) J. Chem. Phys , vol.77 , pp. 342
    • Deb, B.M.1    Ghosh, S.K.2
  • 49
    • 0000473244 scopus 로고
    • Density Functionals in Unrestricted Hartree-Fock Theory
    • P. W. Payne, J. Chem. Phys., 71, 490 (1979). Density Functionals in Unrestricted Hartree-Fock Theory.
    • (1979) J. Chem. Phys , vol.71 , pp. 490
    • Payne, P.W.1
  • 50
    • 0000058492 scopus 로고
    • Proof that SEISn, = e, in Density Functional Theory
    • J. F. Janak, Phys. Rev. B, 18, 7165 (1978). Proof that SEISn, = e, in Density Functional Theory.
    • (1978) Phys. Rev. B , vol.18 , pp. 7165
    • Janak, J.F.1
  • 52
    • 0000568823 scopus 로고
    • Electro-negativities of the Elements from Simple Xa Theory
    • L. J. Bartolotti, S. R. Gadre, and R. G. Parr, J. Am. Chem. Soc, 102, 2945 (1980). Electro-negativities of the Elements from Simple Xa Theory.
    • (1980) J. Am. Chem. Soc , vol.102 , pp. 2945
    • Bartolotti, L.J.1    Gadre, S.R.2    Parr, R.G.3
  • 53
    • 0000590662 scopus 로고
    • Electron Density, Kohn-Sham Frontier Orbitals, and Fukui Functions
    • W. Yang, R. G. Parr, and R. Pucci, J. Chem. Phys., 81, 2862 (1984). Electron Density, Kohn-Sham Frontier Orbitals, and Fukui Functions.
    • (1984) J. Chem. Phys , vol.81 , pp. 2862
    • Yang, W.1    Parr, R.G.2    Pucci, R.3
  • 54
    • 45549110904 scopus 로고
    • Local Softness and Chemi-cal Reactivity in the Molecules CO, SCN~ and H2CO
    • C. Lee, W. Yang, and R. G. Parr, THEOCHEM, 163, 305 (1987). Local Softness and Chemi-cal Reactivity in the Molecules CO, SCN~ and H2CO.
    • (1987) THEOCHEM , vol.163 , pp. 305
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 55
    • 0037693635 scopus 로고
    • Nucleophilic Attacks on Maleic Anhydride: A Density Functional Theory Approach
    • J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York
    • F. Mendez and M. Galvan, in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York, 1991, pp. 387-400. Nucleophilic Attacks on Maleic Anhydride: A Density Functional Theory Approach.
    • (1991) Density Functional Methods in Chemistry , pp. 387-400
    • Mendez, F.1    Galvan, M.2
  • 56
    • 0025858523 scopus 로고
    • Calculation and Display of Electro-static Potentials
    • J. Kendrick and M. Fox, J. Mol. Graphics, 9, 182 (1991). Calculation and Display of Electro-static Potentials.
    • (1991) J. Mol. Graphics , vol.9 , pp. 182
    • Kendrick, J.1    Fox, M.2
  • 57
    • 0029239669 scopus 로고
    • Visualizing Properties of Atomic and Molecular Systems
    • K. Flurchick and L. Bartolotti, J. Mol. Graphics, 13, 10 (1995). Visualizing Properties of Atomic and Molecular Systems.
    • (1995) J. Mol. Graphics , vol.13 , pp. 10
    • Flurchick, K.1    Bartolotti, L.2
  • 58
    • 22944447072 scopus 로고
    • Nonlocal Correlation Energy Func-tionals and Coupling Constant Integration
    • J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York
    • M. Levy, in Density Functional Methods in Chemistry, J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York, 1991, pp. 175-193. Nonlocal Correlation Energy Func-tionals and Coupling Constant Integration.
    • (1991) Density Functional Methods in Chemistry , pp. 175-193
    • Levy, M.1
  • 59
    • 4244051761 scopus 로고
    • Density-Functional Exchange Correlation through Coordinate Scaling in Adiabatic Connection and Correlation Hole
    • M. Levy, Phys. Rev. A, 43, 4637 (1991). Density-Functional Exchange Correlation through Coordinate Scaling in Adiabatic Connection and Correlation Hole.
    • (1991) Phys. Rev. A , vol.43 , pp. 4637
    • Levy, M.1
  • 60
    • 0002386907 scopus 로고
    • Theorem for Functional Derivatives in Density-Functional Theory
    • H. Oui-Yang and M. Levy, Phys. Rev. A, 44,54 (1991). Theorem for Functional Derivatives in Density-Functional Theory.
    • (1991) Phys. Rev. A , vol.44 , pp. 54
    • Oui-Yang, H.1    Levy, M.2
  • 61
    • 25944454051 scopus 로고
    • Requirements for Correlation Energy Density Functionals from Coordinate Transformations
    • A. Gorling and M. Levy, Phys. Rev. A, 45,1509 (1992). Requirements for Correlation Energy Density Functionals from Coordinate Transformations.
    • (1992) Phys. Rev. A , vol.45 , pp. 1509
    • Gorling, A.1    Levy, M.2
  • 62
    • 0001547985 scopus 로고
    • Expectation Values in Density-Functional Theory, and Kinetic Contribution to the Exchange-Correlation Energy
    • A. Gorling, M. Levy, and J. Perdew, Phys. Rev. B (Condensed Matter), 47, 1167 (1993). Expectation Values in Density-Functional Theory, and Kinetic Contribution to the Exchange-Correlation Energy.
    • (1993) Phys. Rev. B (Condensed Matter) , vol.47 , pp. 1167
    • Gorling, A.1    Levy, M.2    Perdew, J.3
  • 63
    • 4243677046 scopus 로고
    • Further Tests of a Scaled Local Exchange-Correlation Functional
    • Q. Zhao and L. J. Bartolotti, Phys. Rev. A, 48, 3983 (1993). Further Tests of a Scaled Local Exchange-Correlation Functional.
    • (1993) Phys. Rev. A , vol.48 , pp. 3983
    • Zhao, Q.1    Bartolotti, L.J.2
  • 64
    • 0038023343 scopus 로고
    • Self-Consistent Molecular Hartree-Fock-Slater Calculations I. The Computational Procedure
    • E. J. Baerends, D. E. Ellis, and P. Ross, Chem. Phys., 2, 41 (1973). Self-Consistent Molecular Hartree-Fock-Slater Calculations I. The Computational Procedure.
    • (1973) Chem. Phys , vol.2 , pp. 41
    • Baerends, E.J.1    Ellis, D.E.2    Ross, P.3
  • 65
    • 36749106722 scopus 로고
    • Calculation of Molecular Ioniza-tion Energies Using a Self-Consistent-Charge Hartree-Fock-Slater Method
    • A. Rosen and D. E. Ellis, J. Chem. Phys., 65, 3629 (1976). Calculation of Molecular Ioniza-tion Energies Using a Self-Consistent-Charge Hartree-Fock-Slater Method.
    • (1976) J. Chem. Phys , vol.65 , pp. 3629
    • Rosen, A.1    Ellis, D.E.2
  • 66
    • 4243606192 scopus 로고
    • Unified Approaches for Molecu-lar Dynamics and Density-Functional Theory
    • R. Car and M. Parrinello, Phys. Rev. Lett., 55,2471 (1985). Unified Approaches for Molecu-lar Dynamics and Density-Functional Theory.
    • (1985) Phys. Rev. Lett , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 67
    • 33645885675 scopus 로고
    • Solution of Schrodinger's Equation for Large Systems
    • M. P. Teter, M. C. Payne, and D. C. Allan, Phys. Rev. B, 40, 12255 (1989). Solution of Schrodinger's Equation for Large Systems.
    • (1989) Phys. Rev. B , vol.40 , pp. 12255
    • Teter, M.P.1    Payne, M.C.2    Allan, D.C.3
  • 68
    • 0001020259 scopus 로고
    • A New Computational Ap-proach to Slater's SCF-Xa Equation
    • H. Sambe and R. H. Felton, J. Chem. Phys., 62, 1122 (1975). A New Computational Ap-proach to Slater's SCF-Xa Equation.
    • (1975) J. Chem. Phys , vol.62 , pp. 1122
    • Sambe, H.1    Felton, R.H.2
  • 69
    • 36749106524 scopus 로고
    • On Some Approximations in Applications of Xot Theory
    • B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys., 71, 3396 (1979). On Some Approximations in Applications of Xot Theory.
    • (1979) J. Chem. Phys , vol.71 , pp. 3396
    • Dunlap, B.I.1    Connolly, J.W.D.2    Sabin, J.R.3
  • 70
    • 0000467446 scopus 로고
    • An Efficient Numerical Multicenter Basis Set for Molecular Orbital Calculations: Applications to FeCl4
    • F. W. Averill and D. E. Ellis, J. Chem. Phys., 59, 6412 (1973). An Efficient Numerical Multicenter Basis Set for Molecular Orbital Calculations: Applications to FeCl4.
    • (1973) J. Chem. Phys , vol.59 , pp. 6412
    • Averill, F.W.1    Ellis, D.E.2
  • 71
    • 34447260582 scopus 로고
    • An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules
    • B. Delley, J. Chem. Phys., 92,508 (1990). An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules.
    • (1990) J. Chem. Phys , vol.92 , pp. 508
    • Delley, B.1
  • 72
    • 3342922190 scopus 로고
    • Density Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies
    • J. Andzelm and E. Wimmer, J. Chem. Phys., 96, 1280 (1992). Density Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies.
    • (1992) J. Chem. Phys , vol.96 , pp. 1280
    • Andzelm, J.1    Wimmer, E.2
  • 73
    • 0001645699 scopus 로고
    • A Local Density Functional Study of the Structure and Vibrational Frequencies of Molecular Transition-Metal Compounds
    • C. Sosa, J. Andzelm, B. C. Elkin, and E. Wimmer, J. Phys. Chem., 96, 6630 (1992). A Local Density Functional Study of the Structure and Vibrational Frequencies of Molecular Transition-Metal Compounds.
    • (1992) J. Phys. Chem , vol.96 , pp. 6630
    • Sosa, C.1    Andzelm, J.2    Elkin, B.C.3    Wimmer, E.4
  • 74
    • 84990699580 scopus 로고
    • Basis-Set-Free Density-Functional Quantum Chemistry
    • A. D. Becke, Int.J. Quantum Chem., Quantum Chem. Symp., 23, 599 (1989). Basis-Set-Free Density-Functional Quantum Chemistry.
    • (1989) Int.J. Quantum Chem., Quantum Chem. Symp , vol.23 , pp. 599
    • Becke, A.D.1
  • 75
    • 0000566579 scopus 로고
    • Basis-Set-Free Local Density-Functional Calculations of Geometries of Polyatomic Molecules
    • R. M. Dickson and A. D. Becke, J. Chem. Phys., 99, 3898 (1993). Basis-Set-Free Local Density-Functional Calculations of Geometries of Polyatomic Molecules.
    • (1993) J. Chem. Phys , vol.99 , pp. 3898
    • Dickson, R.M.1    Becke, A.D.2
  • 76
    • 3342922190 scopus 로고
    • Density Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies
    • J. Andzelm and E. Wimmer, J. Chem. Phys., 96,1280 (1992). Density Functional Gaussian-Type-Orbital Approach to Molecular Geometries, Vibrations, and Reaction Energies.
    • (1992) J. Chem. Phys , vol.96 , pp. 1280
    • Andzelm, J.1    Wimmer, E.2
  • 77
    • 0001645699 scopus 로고
    • A Local Density Functional Study of the Structure and Vibrational Frequencies of Molecular Transition-Metal Compounds
    • C. Sosa, J. Andzelm, B. C. Elkin, and E. Wimmer, J. Phys. Chem., 96, 6630 (1992). A Local Density Functional Study of the Structure and Vibrational Frequencies of Molecular Transition-Metal Compounds.
    • (1992) J. Phys. Chem , vol.96 , pp. 6630
    • Sosa, C.1    Andzelm, J.2    Elkin, B.C.3    Wimmer, E.4
  • 78
    • 36449002758 scopus 로고
    • Comparison of Local-Density and Hartree-Fock Calculations of Molecular Polarizabilities and Hyperpolarizabilities
    • J. Guan, P. Duffy, J. T. Carter, D. P. Chong, K. C. Casida, M. E. Casida, and M. Wrinn, J. Chem. Phys., 98, 4753 (1993). Comparison of Local-Density and Hartree-Fock Calculations of Molecular Polarizabilities and Hyperpolarizabilities.
    • (1993) J. Chem. Phys , vol.98 , pp. 4753
    • Guan, J.1    Duffy, P.2    Carter, J.T.3    Chong, D.P.4    Casida, K.C.5    Casida, M.E.6    Wrinn, M.7
  • 79
    • 36449000190 scopus 로고
    • Predicted Bond Energies in Peroxides and Disulfides by Density Functional Methods
    • R. Fournier and A. E. DePristo, J. Chem. Phys., 96,1183 (1992). Predicted Bond Energies in Peroxides and Disulfides by Density Functional Methods.
    • (1992) J. Chem. Phys , vol.96 , pp. 1183
    • Fournier, R.1    DePristo, A.E.2
  • 80
    • 0001251742 scopus 로고
    • Density Functional Study of the Bonding in Small Silicon Clusters
    • R. Fournier, S. B. Sinnott, and A. E. DePristo, Chem. Phys., 97, 4149 (1992). Density Functional Study of the Bonding in Small Silicon Clusters.
    • (1992) Chem. Phys , vol.97 , pp. 4149
    • Fournier, R.1    Sinnott, S.B.2    DePristo, A.E.3
  • 81
    • 0000712790 scopus 로고
    • The Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis Sets
    • P. M. W. Gill, B. G. Johnson, and J. A. Pople, Chem. Phys. Lett., 197, 499 (1992). The Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis Sets.
    • (1992) Chem. Phys. Lett , vol.197 , pp. 499
    • Gill, P.M.W.1    Johnson, B.G.2    Pople, J.A.3
  • 82
    • 16444375810 scopus 로고
    • The Perfor-mance of a Family of Density Functional Methods
    • B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993). The Perfor-mance of a Family of Density Functional Methods.
    • (1993) J. Chem. Phys , vol.98 , pp. 5612
    • Johnson, B.G.1    Gill, P.M.W.2    Pople, J.A.3
  • 83
    • 0000231531 scopus 로고
    • Kohn-Sham Calculations and Open-Shell Diatomic Molecules
    • G. J. Laming, N. C. Handy, and R. D. Amos, Mol. Phys., 80, 1121 (1993). Kohn-Sham Calculations and Open-Shell Diatomic Molecules.
    • (1993) Mol. Phys , vol.80 , pp. 1121
    • Laming, G.J.1    Handy, N.C.2    Amos, R.D.3
  • 84
    • 0041401966 scopus 로고
    • Gaussian-2 Theory for Molecular Energies of First-and Second-Row Compounds
    • L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys., 94, 7221 (1991). Gaussian-2 Theory for Molecular Energies of First-and Second-Row Compounds.
    • (1991) J. Chem. Phys , vol.94 , pp. 7221
    • Curtiss, L.A.1    Raghavachari, K.2    Trucks, G.W.3    Pople, J.A.4
  • 85
    • 36549096442 scopus 로고
    • The Application of Density Functional Theory to the Optimization of Transition State Structures. I. Organic Migration Reactions
    • L. Fan and T. Ziegler, J. Chem. Phys., 92,3645 (1990). The Application of Density Functional Theory to the Optimization of Transition State Structures. I. Organic Migration Reactions.
    • (1990) J. Chem. Phys , vol.92 , pp. 3645
    • Fan, L.1    Ziegler, T.2
  • 86
    • 5544227187 scopus 로고
    • Density Functional Description of Transition Structures Using Nonlocal Corrections. Silylene Insertion Reactions into the Hydrogen Molecule
    • C. Sosa and C. Lee, J. Chem. Phys., 98, 8004 (1993). Density Functional Description of Transition Structures Using Nonlocal Corrections. Silylene Insertion Reactions into the Hydrogen Molecule.
    • (1993) J. Chem. Phys , vol.98 , pp. 8004
    • Sosa, C.1    Lee, C.2
  • 87
    • 0040205550 scopus 로고
    • Density Functional Transition States of Organic and Organometallic Reactions
    • R. V. Stanton and K. M. Merz Jr., J. Chem. Phys., 100, 434 (1994). Density Functional Transition States of Organic and Organometallic Reactions.
    • (1994) J. Chem. Phys , vol.100 , pp. 434
    • Stanton, R.V.1    Merz, K.M.2
  • 88
    • 0001042824 scopus 로고
    • Gaussian Density Functional Calculations on Hydrogen-Bonded Systems
    • F. Sim, A. St-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc, 114, 4391 (1992). Gaussian Density Functional Calculations on Hydrogen-Bonded Systems.
    • (1992) J. Am. Chem. Soc , vol.114 , pp. 4391
    • Sim, F.1    St-Amant, A.2    Papai, I.3    Salahub, D.R.4
  • 89
    • 0000277156 scopus 로고
    • Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory
    • K. Laasonen, M. Parrinello, R. Car, C. Lee, and D. Vanderbilt, Chem. Phys. Lett., 207, 208 (1993). Structures of Small Water Clusters Using Gradient-Corrected Density Functional Theory.
    • (1993) Chem. Phys. Lett , vol.207 , pp. 208
    • Laasonen, K.1    Parrinello, M.2    Car, R.3    Lee, C.4    Vanderbilt, D.5
  • 90
    • 3943074106 scopus 로고
    • Dipole Cauchy Moments of the Atoms H through Ar: An Application of Kohn-Sham Theory with the Atomic Gradient Expansion of the Exchange-Correlation Energy Density Functional
    • L. J. Bartolotti and Q. Xie, Theor. Chim. Acta, 77, 239 (1990). Dipole Cauchy Moments of the Atoms H through Ar: An Application of Kohn-Sham Theory with the Atomic Gradient Expansion of the Exchange-Correlation Energy Density Functional.
    • (1990) Theor. Chim. Acta , vol.77 , pp. 239
    • Bartolotti, L.J.1    Xie, Q.2
  • 91
    • 84987157075 scopus 로고
    • Quadrupole and Octupole Cauchy Moments of the Atoms H through Ar
    • L. J. Bartolotti, Q. Xie, and L. Ortiz, Int. J. Quantum Chem., 49, 449 (1994). Quadrupole and Octupole Cauchy Moments of the Atoms H through Ar.
    • (1994) Int. J. Quantum Chem , vol.49 , pp. 449
    • Bartolotti, L.J.1    Xie, Q.2    Ortiz, L.3
  • 92
    • 84986506369 scopus 로고
    • Long Range Nonbonded Attractive Constants for Some Charged Atoms
    • L. J. Bartolotti, L. G. Pedersen, and P. S. Charifson, J. Comput. Chem., 12,1125 (1994). Long Range Nonbonded Attractive Constants for Some Charged Atoms.
    • (1994) J. Comput. Chem , vol.12 , pp. 1125
    • Bartolotti, L.J.1    Pedersen, L.G.2    Charifson, P.S.3
  • 93
    • 0011621942 scopus 로고
    • Direct Calculation of Electron Density in Density-Functional Theory
    • W. Yang, Phys. Rev. Lett., 66,1438 (1991). Direct Calculation of Electron Density in Density-Functional Theory.
    • (1991) Phys. Rev. Lett , vol.66 , pp. 1438
    • Yang, W.1
  • 94
    • 0001241212 scopus 로고
    • Direct Calculation of Electron Density in Density-Functional Theory: Implementation for Benzene and a Tetrapeptide
    • W. Yang, Phys. Rev. A, 44, 7823 (1991). Direct Calculation of Electron Density in Density-Functional Theory: Implementation for Benzene and a Tetrapeptide.
    • (1991) Phys. Rev. A , vol.44 , pp. 7823
    • Yang, W.1
  • 95
    • 3843075351 scopus 로고
    • Large Scale Electronic Structure Calculations
    • G. Galli and M. Parrinello, Phys. Rev. Lett., 69, 3547 (1992). Large Scale Electronic Structure Calculations.
    • (1992) Phys. Rev. Lett , vol.69 , pp. 3547
    • Galli, G.1    Parrinello, M.2
  • 96
    • 84956123907 scopus 로고
    • Towards Very Large-Scale Electronic-Structure Calculations
    • S. Baroni and P. Giannozzi, Europhys. Lett., 17, 547 (1992). Towards Very Large-Scale Electronic-Structure Calculations.
    • (1992) Europhys. Lett , vol.17 , pp. 547
    • Baroni, S.1    Giannozzi, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.