Abstract
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)
Original language | English |
---|---|
Article number | 032503 |
Journal | Physical Review A |
Volume | 93 |
Issue number | 3 |
DOIs | |
Publication status | Published - 10 Mar 2016 |
Publication type | A1 Journal article-refereed |
Publication forum classification
- Publication forum level 2
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics