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
Ab initio pseudopotential method for the calculation of conductance in quantum wires
β Scribed by Joon Choi, Hyoung; Ihm, Jisoon
- Book ID
- 120671931
- Publisher
- The American Physical Society
- Year
- 1999
- Tongue
- English
- Weight
- 957 KB
- Volume
- 59
- Category
- Article
- ISSN
- 1098-0121
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an
The local vibration modes (LVM) of the oxygen interstitial (Oi) and vacancy (V) oxygen complexes in silicon ,are studied using the ab-initio local spin-density pseudopotential method. All calculations ,are performed in a massively parallel CRAY-T3E system using the FINGER code. The Vanderbildt and H