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Thermal properties of many-electron systems: An integral formulation of density-functional theory

Physical Review A, ISSN: 1050-2947, Vol: 38, Issue: 11, Page: 5504-5511
1988
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A new approach for the calculation of thermal properties of many-electron systems is proposed via an integral formulation of the Mermin-Kohn-Sham finite-temperature density-functional theory. The electron density of a thermal-equilibrium state can be determined by solving self-consistently equations for the electron density without using orbitals. Exchange and correlation effects are incorporated. In place of the set of the single-electron equations, the total electron density is explicitly expressed in terms of the Kohn-Sham effective local potential through multidimensional integrations. The development is based on the first-order density matrix as obtained from the one-body Greens function in polygonal and Fourier path-integral representations. The formulation can also be applied to general fermions. © 1988 The American Physical Society.

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