An exchange energy functional based on the Dirac and the Fermi–Amaldi approximations

Cedillo, Andrés; Ortiz, Elba; Gázquez, José L.; Robles, Juvencio
December 1986
Journal of Chemical Physics;12/15/1986, Vol. 85 Issue 12, p7188
Academic Journal
The exchange energy density functional of an N electron atom is approximated by a combination of the Dirac and the Fermi–Amaldi approximations. The unknown coefficients of the combination are estimated by requiring that the sum of the Coulombic and exchange energies vanish when evaluated with the exact one-electron density. Evaluating the present functional with the Hartree–Fock densities of 1785 atoms and ions, and comparing the resulting exchange energies with the corresponding Hartree–Fock values gave an average error of 2%. The functional derivative has the correct long-range behavior, and leads to an Euler–Lagrange equation whose solutions gave energies which were in very good agreement with the Hartree–Fock values.


Related Articles

  • Molecular density functional calculations in the regular relativistic approximation: Method,.... van Wullen, Christoph // Journal of Chemical Physics;7/8/1998, Vol. 109 Issue 2, p392 

    Investigates the application of the regular relativistic approximation for molecular density functional calculations. Discussion of computational schemes for solving Dirac equations; Formulation of a geometry gradient; Implications of the calculations for the coinage metal hydrides and diatomics.

  • Generalized Yang–Mills actions from Dirac operator determinants. Langmann, Edwin // Journal of Mathematical Physics;Nov2001, Vol. 42 Issue 11, p5238 

    We consider the quantum effective action of Dirac fermions on four-dimensional flat Euclidean space coupled to external vector- and axial Yang–Mills fields, i.e., the logarithm of the (regularized) determinant of a Dirac operator on flat R[sup 4] twisted by generalized Yang–Mills...

  • Higher order correction to the neutrino self-energy. Sahu, Sarira // AIP Conference Proceedings;2002, Vol. 623 Issue 1, p317 

    Discusses neutrino propagation in a heat bath, containing both particles and anti-particles. Particle propagation in the presence of a heat bath Change of particle properties in the heat bath; Dirac equation for a fermion; Neutrino four momentum and its self energy.

  • Density functional calculations of molecular g-tensors in the zero-order regular approximation... van Lenthe, Erik; Wormer, Paul E.S.; van der Avoid, Ad // Journal of Chemical Physics;8/15/1997, Vol. 107 Issue 7, p2488 

    Reports on density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. Consideration of spin-orbit coupling using the zero-order regular approximation to the Dirac equation; Solution for the problem of gauge dependence.

  • Wave functions of bound states of a fermion and a Dirac dyon and matrix elements in an external electromagnetic field. Zhang, Jian-zu; Qi, Yong-chang // Journal of Mathematical Physics;Jul90, Vol. 31 Issue 7, p1796 

    Wave functions of bound states for a fermion and a Dirac dyon with charge Zd

  • Effective action for QED[sub 4] through ζ function regularization. Beneventano, C. G.; Santangelo, E. M. // Journal of Mathematical Physics;Aug2001, Vol. 42 Issue 8 

    We obtain, through ζ function methods, the one-loop effective action for massive Dirac fields in the presence of a uniform, but otherwise general, electromagnetic background. After discussing renormalization, we compare our ζ function result with Schwinger’s proper-time approach....

  • The Dirac operator in a fermion bag background in 1+1 dimensions and generalized supersymmetric quantum mechanics. Feinberg, Joshua // Journal of Mathematical Physics;Aug2002, Vol. 43 Issue 8, p3927 

    We show that the spectral theory of the Dirac operator D= i...- σ(x)- i π(x) γ[sub 5], in a static background (σ(x),π(x)) in 1 + 1 space-time dimensions, is underlined by a certain novel generalization of supersymmetric quantum mechanics, and we explore some of its mathematical...

  • Electron–vibration coupling in time-dependent density-functional theory: Application to benzene. Bertsch, G. F.; Schnell, A.; Yabana, K. // Journal of Chemical Physics;Sep2001, Vol. 115 Issue 9, p4051 

    As a test of the time-dependent density-functional theory (TDDFT) for electron–vibration coupling, we apply it to the optical properties of the π–π* transitions in benzene. Quantities calculated are the envelopes of the Franck–Condon factors of the electronic...

  • Fermionic couplings in Kaluza–Klein theories. Finkelstein, R.; Villasante, M. // Journal of Mathematical Physics;Mar1985, Vol. 26 Issue 3, p536 

    The totally symmetric and totally antisymmetric direct couplings of fermions in d-dimensional space are investigated. Explicit forms are given for d<11. A different way of handling the d-dimensional Dirac algebra is also described.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics