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Density Functional Theory in Chemistry

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Density Functional Methods In Physics

Part of the book series: NATO ASI Series ((ASIB,volume 123))

Abstract

In these lectures I will summarize some of the things that we have been doing in my laboratory with density functional theory.1–63 Concepts are emphasized rather than computations, and exact theory rather than approximate methods. There are five previous reviews of our work. 64–68

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References

  1. M. M. Morrell, R. G. Parr and M. Levy, Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density, J. Chem. Phys. 62, 549–554 (1975).

    Article  ADS  Google Scholar 

  2. H. Nakatsuji and R. G. Parr, Variational principles which are functionals of electron density, J. Chem. Phys. 63, 1112–1117 (1975).

    Article  ADS  Google Scholar 

  3. M. Levy and R. G. Parr, Long-range behavior of natural orbitals and electron density, J. Chem. Phys. 64, 2707–2708 (1976).

    Article  ADS  Google Scholar 

  4. W.-P. Wang, R. G. Parr, D. R. Murphy and G. Henderson, Gradient expansion of the atomic kinetic energy functional, Chem. Phys. Lett. 43, 409–412 (1976).

    Article  ADS  Google Scholar 

  5. W.-P. Wang and R. G. Parr, Statistical atomic models with piecewise exponentially decaying electron densities, Phys. Rev. A 16, 891–902 (1977).

    Article  Google Scholar 

  6. P. W. Payne, Density response theory of nonbonded interactions, J. Chem. Phys. 68, 1242–1247 (1978).

    Article  ADS  Google Scholar 

  7. R. G. Parr, R. A. Donnelly, M. Levy and W. E. Palke, Electronegativity: the density functional viewpoint, J. Chem. Phys. 68, 3801–3807 (1978).

    Article  ADS  Google Scholar 

  8. R. A. Donnelly and R. G. Parr, Elementary properties of an energy functional of the first-order reduced density matrix, J. Chem. Phys. 69, 4431–4439 (1978).

    Article  ADS  Google Scholar 

  9. N. K. Ray, L. Samuels and R. G. Parr, Studies of electronegativity equalization, J. Chem. Phys. 70, 3680–3684 (1979).

    Article  ADS  Google Scholar 

  10. R. A. Donnelly, On a fundamental difference between energy functionals based on first-and on second-order density matrices, J. Chem. Phys. 71, 2874–2879 (1979).

    Article  MathSciNet  ADS  Google Scholar 

  11. D. R. Murphy and R. G. Parr, Gradient expansion of the kinetic energy density functional: local behavior of the kinetic energy density, Chem. Phys. Lett. 60, 377–379 (1979).

    Article  ADS  Google Scholar 

  12. R. G. Parr, S. R. Gadre and L. J. Bartolotti, Local density functional theory of atoms and molecules, Proc. Natl. Acad. Sci. USA 76, 2522–2526 (1979).

    Article  ADS  Google Scholar 

  13. D. R. Murphy and W.-P. Wang, Comparative study of the gradient expansion of the atomic kinetic energy functional-neutral atoms, J. Chem. Phys. 72, 429–433 (1980).

    Article  ADS  Google Scholar 

  14. S. R. Cadre, L. J. Bartolotti and N. C. Handy, Bounds for Coulomb energies, J. Chem. Phys. 72, 1034–1038 (1980).

    Article  ADS  Google Scholar 

  15. L. J. Bartolotti and R. G. Parr, The concept of pressure in density functional theory, J. Chem. Phys. 72, 1593–1596 (1980).

    Article  ADS  Google Scholar 

  16. R. G. Parr and S. R. Gadre, On the basic homogeneity characteristic of atomic and molecular electronic energies, J. Chem. Phys. 72, 3669–3673 (1980).

    Article  ADS  Google Scholar 

  17. L. J. Bartolotti, S. R. Cadre and R. G. Parr, Electronegativities of the elements from simple Xa theory, J. Am. Chem. Soc. 102, 2945–2948 (1980).

    Article  Google Scholar 

  18. W.-P. Wang, Comparative study of the gradient expansion of the atomic kinetic energy functional-isoelectronic series, J. Chem. Phys. 73, 416–418 (1980).

    Article  ADS  Google Scholar 

  19. N. K. Ray and R. G. Parr, Diamagnetic shieldings of atoms in molecules and their relation to electronegativity, J. Chem. Phys. 73, 1334–1339 (1980).

    Article  ADS  Google Scholar 

  20. C. C. Shih, D. R. Murphy and W.-P. Wang, Gradient expansion of the exchange energy density functional: a complementary expansion of the atomic energy functional, J. Chem. Phys. 73, 1340–1343 (1980).

    Article  ADS  Google Scholar 

  21. S. B. Sears, R. G. Parr and U. Dinur, On the quantum-mechanical kinetic energy as a measure of the information in a distribution, Israel J. Chem. 19, 165–173 (1980).

    Google Scholar 

  22. S. M. Valone, Consequences of extending 1 matrix energy functionals from pure-state representable to all ensemble representable 1 matrices, J. Chem. Phys. 73, 1334–1349 (1980).

    Article  MathSciNet  ADS  Google Scholar 

  23. S. M. Valone, A one-to-one mapping between one-particle densities and some n-particle ensembles, J. Chem. Phys. 73, 4653–4655 (1980).

    Article  MathSciNet  ADS  Google Scholar 

  24. N. H. March and R. G. Parr, Chemical potential, Teller’s theorem, and the scaling of atomic and molecular energies, Proc. Natl. Acad. Sci. USA 77, 6285–6288 (1980).

    Article  ADS  Google Scholar 

  25. P. K. Acharya, L. J. Bartolotti, S. B. Sears and R. G. Parr, An atomic kinetic energy functional with full Weizsacker correction, Proc. Natl. Acad. Sci. USA 77, 6978–6982 (1980).

    Article  ADS  Google Scholar 

  26. G. A. Henderson, Variational theorems for the single-particle probability density and density matrix in momentum space, Phys. Rev. A 23, 19–20 (1981).

    Article  Google Scholar 

  27. J. Katriel and M. R. Nyden, A comparison between hydrogenic and Thomas-Fermi expectation values, J. Chem. Phys. 74, 1221–1224 (1981).

    Article  ADS  Google Scholar 

  28. R. G. Parr and A. Berk, The bare-nuclear potential as harbinger for the electron density in a molecule, in Molecular Electrostatic Potentials in Chemistry and Biochemistry, edited by P. Politzer and D. G. Truhlar (Plenum, 1981 ), pp. 51–62.

    Google Scholar 

  29. S. M. Valone and J. F. Capitani, Bound excited states in density functional theory, Phys. Rev. A 23, 2127–2133 (1981).

    Article  Google Scholar 

  30. J. Katriel, R. G. Parr and M. R. Nyden, Concerning the chemical potential of few-electron systems, J. Chem. Phys. 74, 2397–2401 (1981).

    Article  ADS  Google Scholar 

  31. R. G. Parr and M.-B. Chen, Circulant orbitals for atoms and molecules, Proc. Natl. Acad. Sci. USA 78, 1323–1326 (1981).

    Article  ADS  Google Scholar 

  32. L. J. Bartolotti, Time-dependent extension of the HohenbergKohn-Levy energy density functional, Phys. Rev. A 24, 1661–1667 (1981).

    Article  MathSciNet  Google Scholar 

  33. D. R. Murphy, The sixth-order term of the gradient expansion of the kinetic energy density functional, Phys. Rev. A 24, 1682–1688 (1981).

    Article  Google Scholar 

  34. L. J. Bartolotti and R. G. Parr, Gradient expansion of the classical Coulomb energy of a charge distribution, J. Chem. Phys. 75, 4553–4555 (1981).

    Article  ADS  Google Scholar 

  35. M. R. Nyden and P. K. Acharya, Coreless Thomas-Fermi models of atomic structure, J. Chem. Phys. 75, 4567–4571 (1981).

    Article  ADS  Google Scholar 

  36. Y. Tal, L. J. Bartolotti and R. F. W. Bader, Universal scaling relations for free and bonded atoms, J. Chem. Phys. 76, 463–467 (1982).

    Article  ADS  Google Scholar 

  37. J. F. Capitani, R. F. Nalewajski and R. G. Parr, Non-BornOppenhemier density functional theory of molecular systems, J. Chem. Phys. 76, 568–573 (1982).

    Article  ADS  Google Scholar 

  38. Y. Tal and L. J. Bartolotti, The hydrogenic limit of many-electron atoms, J. Chem. Phys. 76, 2558–2564 (1982).

    Article  ADS  Google Scholar 

  39. W.-P. Wang, Fixed-shell statistical atomic models with piece-wise exponentially decaying electron densities, Phys. Rev. A 25, 2901–2912 (1982).

    Article  Google Scholar 

  40. R. G. Parr and L. J. Bartolotti, On the geometric mean principle for electronegativity equalization, J. Am. Chem. Soc. 104, 3801–3803 (1982).

    Article  Google Scholar 

  41. Y. Tal and L. J. Bartolotti, On the Z-1 and N-1/3 expansions of Hartree-Fock atomic energies. J. Chem. Phys. 76, 4056–4062 (1982).

    Article  ADS  Google Scholar 

  42. L. J. Bartolotti, A new gradient expansion of the exchange energy to be used in density functional calculation on atoms, J. Chem. Phys. 76, 6057–6059 (1982).

    Article  ADS  Google Scholar 

  43. R. F. Nalewajski and R. G. Parr, Legendre tranforms and Maxwell relations in density functional theory, J. Chem. Phys. 77, 399–407 (1982).

    Article  MathSciNet  ADS  Google Scholar 

  44. R. F. Nalewajski and J. F. Capitani, Density functional theory: non Born-Oppenheimer Legendre transforms and Maxwell relations, equilibrium and stability conditions, J. Chem. Phys. 77, 2514–2526 (1982).

    Article  ADS  Google Scholar 

  45. L. J. Bartolotti, Time-dependent Kohn-Sham density functional theory, Phys. Rev. A 26, 2243–2244 (1982); 2248 (1983).

    Google Scholar 

  46. L. J. Bartolotti and P. K. Acharya, On the functional derivative of the kinetic energy density functional, J. Chem. Phys. 77, 4576–4585 (1982).

    Article  ADS  Google Scholar 

  47. J. P. Perdew, R. G. Parr, M. Levy and J. L. Balduz, Jr., Density functional theory for fractional particle number: Derivative discontinuities of the energy, Phys. Rev. Lett. 49, 1691–1694 (1982).

    Article  ADS  Google Scholar 

  48. A. Berk, Complementary variational principle for density functional theories, Phys. Rev. A 27, 1–11 (1983).

    Article  MathSciNet  Google Scholar 

  49. P. K. Acharya, Comment on the derivation of atomic kinetic energy functionals with full Weizsacker correction, J. Chem. Phys. 78, 2101–2102 (1983).

    Article  ADS  Google Scholar 

  50. M. R. Nyden and R. G. Parr, Restatement of conventional wave-function determination as a density functional procedure, J. Chem. Phys. 78, 4044–4047 (1983).

    Article  ADS  Google Scholar 

  51. M. R. Nyden, An orthogonality constrained generalization of the Weizsacker density functional model, J. Chem. Phys. 78, 4048–4051 (1983).

    Article  ADS  Google Scholar 

  52. R. F. Nalewajski, Reduction of derivatives and simple applications of the Legendre transformed density functional theory, J. Chem. Phys. 78, 6112–6120 (1983).

    Article  ADS  Google Scholar 

  53. R. G. Parr and L. J. Bartolotti, Some remarks on the density functional theory of few-electron systems, J. Phys. Chem. 87, 2810–2815 (1983).

    Article  Google Scholar 

  54. R. K. Pathak and S. R. Gadre, Gradient-free representation of the Weizsacker term for atoms, Phys. Rev. A 28, 1808–1809 (1983).

    Article  Google Scholar 

  55. A. Berk, Lower-bound energy functionals and their application to diatomic systems, Phys. Rev. A 28, 1908–1923 (1983).

    Article  MathSciNet  ADS  Google Scholar 

  56. P. Politzer, R. G. Parr and D. R. Murphy, Relationships between atomic chemical potentials, electrostatic potentials, and covalent radii, J. Chem. Phys. 79, 3859–3861 (1983).

    Article  ADS  Google Scholar 

  57. R. K. Pathak, An upper bound to the exchange integral for Coulomb interactions, J. Chem. Phys., in press.

    Google Scholar 

  58. R. G. Parr and R. G. Pearson, Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc., in press.

    Google Scholar 

  59. R. K. Pathak, Bound excited states within the density functional formalism: the Levy functional, Phys. Rev. A, in press.

    Google Scholar 

  60. J. Robles and L. J. Bartolotti, Electronegativities, electron affinities, ionization potentials and hardnesses of the elements within spin polarized density functional theory, J. Am. Chem. Soc., submitted.

    Google Scholar 

  61. R. K. Pathak, Statistical electron angular correlation coefficients for atoms within the Hohenberg-Kohn-Sham theory, Phys. Rev. A, submitted.

    Google Scholar 

  62. R. K. Pathak, S. R. Gadre and S. P. Gejji, From molecular electron density to electron momentum density, Phys. Rev. A, submitted.

    Google Scholar 

  63. L. J. Bartolotti, Variation-perturbation theory within a time-dependent Kohn-Sham formalism: an application to the determination of multipole.polarizabilities, spectral sums and dispersion coefficients, J. Chem. Phys., submitted.

    Google Scholar 

  64. R. G. Parr, Density functional theory of atoms and molecules, in Horizons of Quantum Chemistry, edited by K. Fukui and B. Pullman (Reidel, 1980 ), pp. 5–15.

    Chapter  Google Scholar 

  65. R. G. Parr, Density functional theory, in Electron Distributions and the Chemical Bond, edited by M. B. Hall and P. Coppens (Plenum, 1982 ), pp. 95–100.

    Chapter  Google Scholar 

  66. R. G. Parr, Density functional theory, Ann Rev. Phys. Chem. 34, 631–656 (1983).

    Article  ADS  Google Scholar 

  67. R. G. Parr, Aspects of density functional theory, in Local Density Approximations in Quantum Chemistry and Solid State Theory, edited by J. Avery and J. P. Dahl (Plenum, 1983), in press.

    Google Scholar 

  68. R. G. Parr, Remarks on the concept of an atom in a molecule and on charge transfer between atoms on molecule formation, Int. J. Quantum Chem., submitted.

    Google Scholar 

  69. E. Clementi, Proceedings of the Welch Foundation Conferences on Chemical Research. XVI. Theoretical Chemistry (Welch Foundation, Houston 1973 ), Discussion remark on p. 117.

    Google Scholar 

  70. R. G. Parr, Proc. Natl. Acad. Sci. USA 72, 763 (1975).

    Article  MathSciNet  Google Scholar 

  71. H. Weinstein, P. Politzer and S. Srebrenik, Theoret. Chim. Acta 38, 159 (1975).

    Article  Google Scholar 

  72. L. Szasz, I. Berrios-Pagan and G. McGinn, Z. Naturforsh. 30a, 1516 (1975).

    ADS  Google Scholar 

  73. E. Lieb, Int. J. Quantum Chem. 24, 243 (1983).

    Article  Google Scholar 

  74. For example, O. H. Nielsen and R. M. Martin, Phys. Rev. Lett. 50, 697 (1983).

    Article  ADS  Google Scholar 

  75. N. D. Mermin, Phys. Rev. 137, A 1441 (1965).

    Article  MathSciNet  ADS  Google Scholar 

  76. E. P. Gyftopoulos and G. N. Hatsopoulos, Proc. Nat. Acad. Sci. USA 60, 786 (1968).

    Article  ADS  Google Scholar 

  77. J. E. Harriman, Phys. Rev. A 24, 680 (1981).

    Article  ADS  Google Scholar 

  78. J. R. Platt, letter to R. G. Parr dated October 23, 1968.

    Google Scholar 

  79. R. G. Pearson, J. Am. Chem. Soc. 85, 3533 (1963).

    Article  Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina, 27514, USA

    Robert G. Parr

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  1. Robert G. Parr
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Editor information

Editors and Affiliations

  1. Institute for Theoretical Physics, Johann Wolfgang Goethe University, Frankfurt/Main, Federal Republic of Germany

    Reiner M. Dreizler

  2. Department of Physics, University of Coimbra, Coimbra, Portugal

    João da Providência

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© 1985 Plenum Press, New York

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Parr, R.G. (1985). Density Functional Theory in Chemistry. In: Dreizler, R.M., da Providência, J. (eds) Density Functional Methods In Physics. NATO ASI Series, vol 123. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0818-9_5

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  • DOI: https://doi.org/10.1007/978-1-4757-0818-9_5

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-0820-2

  • Online ISBN: 978-1-4757-0818-9

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