|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'506'133
Articles rated: 2609
27 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
A density functional theory with correct long-range asymptotic behavior | | Roi Baer
; Daniel Neuhauser
; | | Date: |
30 Aug 2004 | | Subject: | Materials Science | cond-mat.mtrl-sci | | Abstract: | We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest approximation, we obtain an electronic structure theory that combines a new local correlation en-ergy (based on Monte-Carlo calculations applied to the homogeneous electron gas (HEG)) and a combination of local and explicit long-ranged exchange. The theory is applied to several 1st row atoms and diatomic molecules where encouraging results are obtained: a good description of the chemical bond at the same time allowing for bound anions, reasonably accurate affinity energies and correct polarizability of an elongated hydrogen chain. Further stringent tests of DFT are passed: the ratio of ionization potential and highest orbital energy is close to unity and the atomic charge of two distant hydrogen atoms under large bias is quantized (integer). | | Source: | arXiv, cond-mat/0408664 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER