Benchmark comparison of gradient-dependent and local density calculations for bulk silicon and aluminum
✍ Scribed by S. B. Trickey
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 127 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Critical evaluation of calculated properties of crystalline Al and Si shows that considerably less is known about the systematic behavior of gradient-dependent approximations Ž . GDAs to density functional theory than is commonly thought. GDAs appear to be quite Ž sensitive to the technical details of implementation e.g., pseudopotentials and relativistic . corrections . GDA cohesive energies published so far for the two systems typically are substantially better than are LDA values when compared with experiment. The reverse is true for the lattice constants, while the GDA bulk moduli are no better than are LDA values for Al and are worse for Si. Extremely well-controlled test calculations are needed to ascertain the actual behavior of GDAs.