The LDA-1/2 method applied to atoms and molecules
| Autor: | Claudia Draxl, R. R. Pelá, Andris Gulans |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Condensed Matter - Materials Science 010304 chemical physics Band gap business.industry Atoms in molecules Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Computational Physics (physics.comp-ph) 01 natural sciences Computer Science Applications Semiconductor Ionization Test set 0103 physical sciences Molecular orbital Physical and Theoretical Chemistry Atomic physics Perturbation theory 010306 general physics business Physics - Computational Physics Energy (signal processing) |
| DOI: | 10.48550/arxiv.1805.09705 |
| Popis: | The LDA-1/2 method evaluates ionization potentials as the energy of the highest occupied molecular orbitals (HOMOs) at half occupation. It has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to the atoms and molecules of the GW100 test set. The obtained HOMO energies are validated against CCSD(T) data and the G0W0 approach of many-body perturbation theory. The accuracy of LDA-1/2 and G0W0 is found to be the same, where the latter is computationally much more involved. To get insight into the benefits and limitations of the LDA-1/2 method, we analyze the impact of each assumption made in deriving the methodology. |
| Databáze: | OpenAIRE |
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