Name
Abstract | ||
|---|---|---|
A new method for obtaining optimal interatomic energy functions from crystal structure data is proposed. The sum of squares of differences between observed and calculated interatomic distances is introduced as a residual to minimized as a function of the energy parameters. The relation between the new and previous residuals is discussed and their complementary nature indicated. |
Year | DOI | Venue |
|---|---|---|
1979 | 10.1016/0097-8485(79)85003-2 | COMPUTERS & CHEMISTRY |
Keywords | Field | DocType |
crystal structure | Statistical physics,Residual,Force field (chemistry),Atomic physics,Chemistry,Crystal structure,Genetics,Explained sum of squares | Journal |
Volume | Issue | ISSN |
3 | 2-4 | 0097-8485 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| S. Lifson | 1 | 0 | 0.34 |
| Michael Levitt | 2 | 587 | 99.00 |