Determination of dopant of ceria system by density functional theory
โ Scribed by K. Muthukkumaran; Roshan Bokalawela; Tom Mathews; S. Selladurai
- Book ID
- 106392675
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 400 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0022-2461
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๐ SIMILAR VOLUMES
The theory for the calculation of the static polarisability (Y and hyperpolarisahility fi using density functional theory is presented. In particular the computational implementation of the coupled-perturbed Kohn-Sham equations is discussed. Calculations on CH20 and CHsCN are reported using large b
The theory for the calculation of magnestisabilities using current density functional theory is presented, following on from the original theory of Vignale, Rasolt and Geldart. It is shown that a Hellmann-Feynman identity holds for the first derivative of the energy with respect to a magnetic field.