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Aspects of Density Functional Theory

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Local Density Approximations in Quantum Chemistry and Solid State Physics

Abstract

At the University of North Carolina we began doing research on density functional theory in 1974. The aspects with which we have been involved can be readily identified from the titles of our published papers.1–52 These have included the discussion of the concepts of electronegativity, atom in molecule, and pressure;7,15,19,40 establishment of the long-range behavior of the electron density;1,3 calculations of electronegativity;4,17 studies of the gradient expansions of the kinetic energy functional and other energy components;4,11,13,18,20,33,34,42 invention of a new local density functional theory;12,14 delineation of the exact first-order density matrix functional;8,10 extensions from pure states to ensembles;22,23 extensions to momentum space,26 excited states,29 time-dependent phenomena,32,45 and non Born-Oppenheimer systems;37 relations with information theory;21 discovery of a new set of orbitals, circulant orbitals, with promise for elucidating connections between wavefunction theory and density functional theory;31,47 studies of the N and Z dependence of atomic energies and hydrogenic limits;24,27,36,38,41 derivation of Maxwell reciprocal relations and stability conditions;43,44,52 proof of a new complementary variational principle;49 detailed discussion of the problem of non-integral electron number;30,50 and diverse other problems.2,5,6,16,25,28,35,39,46,48,51 I have previously written two short reviews of our work.53,54

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References

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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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Editors and Affiliations

  1. Technical University of Denmark, Lyngby, Denmark

    Jens Peder Dahl

  2. University of Copenhagen, Copenhagen, Denmark

    John Avery

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Parr, R.G. (1984). Aspects of Density Functional Theory. In: Dahl, J.P., Avery, J. (eds) Local Density Approximations in Quantum Chemistry and Solid State Physics. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-2142-0_2

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  • DOI: https://doi.org/10.1007/978-1-4899-2142-0_2

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4899-2144-4

  • Online ISBN: 978-1-4899-2142-0

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