Exact-exchange density-functional theory applied to a strongly inhomogeneous electron gas

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 23, 2003, Pages

  Rigamonti, S ^a   Reboredo, F A ^a,b   Proetto, C R ^a  

^a CENTRO ATÓMICO BARILOCHE   (Argentina)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; GALLIUM ARSENIDE;

ARTICLE; DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; GAS;

EID: 0842278608     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.235309     Document Type: Article

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37. −1.
38. Two subbands are occupied in the range (Formula presented); moving towards the long wavelength limit, the number of occupied subbands progressively increases from two to eight in the range (Formula presented).
39. KS(z)], while the AM is not. With these caveats, we have found no discernible oscillations in the results presented in Fig. 88, which as discussed in the text suggest a smooth approach to the uniform 3D limit. A closer look to the AM results reveals that the regime with nonconvergent oscillations appears when around ten (or more) subbands are occupied, and in the very weak tunneling regime. None of these two conditions are strictly fulfilled in our case: eight subbands are included at most in our calculations, and while the tunneling between the two wells is small, it is no so weak as to enter in the “harmonic-oscillator” regime of AM with equally spaced subbands. To do a proper comparison, it will be necessary to design a new calculation scheme [presumably avoiding the inversion of the response function (Formula presented)], and capable of include an arbitrary (large) number of z subbands.
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