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Relativistic density functional theory

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Density Functional Theory II

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 181))

Abstract

An overview of relativistic density functional theory covering its foundations, the construction of explicit functionals and applications to spherical atoms is given. After a brief summary of the relevant field theoretical background we discuss the Hohenberg-Kohn theorem for quantum electrodynamical systems as well as the corresponding Kohn-Sham equations, emphasising in particular the renormalisation of ground state energies and currents required. We then outline the transition from the full quantum electrodynamical Kohn-Sham equations to the more practical variants which are actually used in applications. As an extension of the Kohn-Sham equations we also summarise the relativistic optimised-potential-method (OPM) which, in addition to the kinetic energy, also treats the exchange energy on the basis of Kohn-Sham orbitals. As far as the construction of explicit functionals is concerned, we review the local density approximation (LDA) and the weighted density approximation (WDA) for the exchange-correlation energy as well as the gradient expansion of the kinetic energy, again addressing in detail questions of renormalisation. The relativistic corrections to the ground state, single particle and exchange energies as well as exchange potentials of atoms are then examined within the exchange-only limit of the no-sea approximation to the full relativistic Kohn-Sham equations, comparing the LDA and the WDA with the results obtained by the relativistic OPM. In addition, we investigate transverse exchange and correlation contributions within the LDA by comparison with quantum chemical data.

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Authors and Affiliations

  1. Institut für Theoretische Physik, Universität Frankfurt, Robert Mayer Str. 8-10, 60054, Frankfurt/Main, Germany

    E. Engel & R. M. Dreizler

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  1. E. Engel
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  2. R. M. Dreizler
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R. F. Nalewajski

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© 1996 Springer-Verlag

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Engel, E., Dreizler, R.M. (1996). Relativistic density functional theory. In: Nalewajski, R.F. (eds) Density Functional Theory II. Topics in Current Chemistry, vol 181. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0016642

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  • DOI: https://doi.org/10.1007/BFb0016642

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