Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances
✍ Scribed by Tiwary, P.; van de Walle, A.; Grønbech-Jensen, N.
- Book ID
- 121333230
- Publisher
- The American Physical Society
- Year
- 2009
- Tongue
- English
- Weight
- 455 KB
- Volume
- 80
- Category
- Article
- ISSN
- 1098-0121
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📜 SIMILAR VOLUMES
We have developed a new method for deriving parameters for the shell model of silica polymorphs. All parameters for the shell model are derived in a self-consistent way from ab initio energy surfaces, polarizabilities and dipole moments of small clusters. This yields an ab initio partial charge shel
The authors regret 'that some of the numbers appeared wrong in Table 4. Table 4 should read as follows. Table 4 Calculated properties of silica polymorphs compared with experiment and the potential predictions of Kramer [ 21 and Catlow [ I 1.