Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory
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Yksityiskohdat
| Alkuperäiskieli | Englanti |
|---|---|
| Artikkeli | 032503 |
| Julkaisu | Physical Review A |
| Vuosikerta | 93 |
| Numero | 3 |
| DOI - pysyväislinkit | |
| Tila | Julkaistu - 10 maaliskuuta 2016 |
| OKM-julkaisutyyppi | A1 Alkuperäisartikkeli |
Tiivistelmä
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f(n,n′)=(nn′)α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n(k)