Temperature dependence of the Slater sum: Generalization of the one-dimensional Thomas-Fermi theory

C. Amovilli and N. H. March
Phys. Rev. A 44, 2846 – Published 1 September 1991
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Abstract

The one-dimensional equation of motion for the canonical or Bloch density matrix is solved by the method of separation of variables for independent particles moving in a potential V(x). The solution is exact when third and higher derivatives of V(x) are zero, embracing thereby the examples of (a) harmonic potentials and (b) a constant electric field of arbitrary strength. The form of the Slater sum obtained involves then two functions of temperature only, to be determined. One obvious relation between these two functions is via the partition function. A further relation comes from the orthonormality of the wave functions appearing in the Slater sum: the analog of idempotency for the ground-state Dirac density matrix. These two conditions again are shown to lead back to the exact result for harmonic potentials. The results presented generalize the one-dimensional Thomas-Fermi theory to apply to a temperature range that is significantly wider than for the original method.

  • Received 3 December 1990

DOI:https://doi.org/10.1103/PhysRevA.44.2846

©1991 American Physical Society

Authors & Affiliations

C. Amovilli and N. H. March

  • Department of Theoretical Chemistry, University of Oxford, 5 South Parks Road, Oxford OX1 3UB, England

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Vol. 44, Iss. 5 — September 1991

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