International Tables for Crystallography (2010). Vol. B. ch. 3.5, pp. 458-481
https://doi.org/10.1107/97809553602060000772 |
Chapter 3.5. Extensions of the Ewald method for Coulomb interactions in crystals
Contents
- 3.5. Extensions of the Ewald method for Coulomb interactions in crystals (pp. 458-481) | html | pdf | chapter contents |
- 3.5.1. Introduction (pp. 458-460) | html | pdf |
- 3.5.2. Lattice sums of point charges (pp. 460-471) | html | pdf |
- 3.5.2.1. Basic quantities (pp. 460-461) | html | pdf |
- 3.5.2.2. Ewald sum: first derivation (pp. 461-463) | html | pdf |
- 3.5.2.3. Ewald sum: more complete derivation (pp. 463-467) | html | pdf |
- 3.5.2.4. The surface term (p. 467) | html | pdf |
- 3.5.2.5. The polarization response (pp. 467-470) | html | pdf |
- 3.5.2.6. Calculating the pressure (pp. 470-471) | html | pdf |
- 3.5.3. Generalization to Gaussian- and Hermite-based continuous charge distributions (pp. 471-474) | html | pdf |
- 3.5.4. Computational efficiency (pp. 474-480) | html | pdf |
- References | html | pdf |
- Tables