TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

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Yksityiskohdat

AlkuperäiskieliEnglanti
Artikkeli032503
JulkaisuPhysical Review A
Vuosikerta93
Numero3
DOI - pysyväislinkit
TilaJulkaistu - 10 maaliskuuta 2016
OKM-julkaisutyyppiA1 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)

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