Phys. Rev. Lett. 59, 1569–1572 (1987)Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theoryReceived 12 June 1987; published in the issue dated 5 October 1987 A new approach for the calculation of ground states of many-electron systems is developed via an integral formulation of the Hohenberg-Kohn-Sham density-functional theory. Orbitals are not employed. In place of the set of one-electron equations, the total electron density is explicitly expressed in terms of the Kohn-Sham local potential through a multidimensional integration. This offers the possibility of ab initio calculations for molecules with very many electrons. The method can also be applied to calculate Compton profiles. © 1987 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.59.1569
DOI:
10.1103/PhysRevLett.59.1569
PACS:
31.10.+z, 31.15.+q, 71.10.+x, 71.45.-d
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