Abstract
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983); J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.
| Original language | English |
|---|---|
| Article number | 012503 |
| Number of pages | 5 |
| Journal | Physical Review A |
| Volume | 79 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Jan 2009 |
| Externally published | Yes |
| Publication type | A1 Journal article-refereed |
Keywords
- density functional theory
- exchange interactions (electron)
- gradient methods
- quantum dots
- QUANTUM DOTS
- FUNCTIONAL THEORY
- GAS
- APPROXIMATIONS
- ACCURATE
- BEHAVIOR
- OCTOPUS
- HOLE
- TOOL