Ab initio numerical simulation of left-handed metamaterials: Comparison of calculations and experiments
โ Scribed by Weiland, T.; Schuhmann, R.; Greegor, R. B.; Parazzoli, C. G.; Vetter, A. M.; Smith, D. R.; Vier, D. C.; Schultz, S.
- Book ID
- 120454875
- Publisher
- American Institute of Physics
- Year
- 2001
- Tongue
- English
- Weight
- 476 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0021-8979
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๐ SIMILAR VOLUMES
## Abstract A simple and efficient procedure of calculating molecular volume (__V__~__M__~) based on the Monte Carlo method is presented. The volume of a molecule is defined by the volume occupied by the 0.001โau electron density envelope. We have employed this method to compute the molecular volum
Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t