Abstract
We show how one can construct a simple exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation functional uses only two quantities: the electron density ρ and the curvature of the Fermi hole α. This alternative “rung 2” functional can be easily coupled with generalized-gradient approximation (GGA) functionals to form a new family of “rung 3” meta-GGA (MGGA) functionals that we have named factorizable MGGAs. Comparisons are made with various LDA, GGA, and MGGA functionals for atoms and molecules.
| Original language | English |
|---|---|
| Article number | 114108 |
| Journal | Journal of Chemical Physics |
| Volume | 146 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 21 Mar 2017 |
Fingerprint
Dive into the research topics of 'Exchange functionals based on finite uniform electron gases'. Together they form a unique fingerprint.Cite this
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver