Abstract
A plane-wave basis has great advantages for many calculations in the physics solids. To apply this basis to a wider class of materials, the atomic characteristic of a pseudopotential is identified which leads to rapid convergence in the solid, and a new method for generating pseudopotentials optimized according to this criterion is shown. As a test case, an ab initio plane-wave basis determination of the structural properties of fcc copper is performed. The results indicate that these optimized pseudopotentials will facilitate study of transition metals and first-row nonmetals.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1227-1230 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 41 |
| Issue number | 2 |
| DOIs | |
| State | Published - Jan 1 1990 |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
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Optimized pseudopotentials. / Rappe, Andrew M.; Rabe, Karin; Kaxiras, Efthimios; Joannopoulos, J. D.
In: Physical Review B, Vol. 41, No. 2, 01.01.1990, p. 1227-1230.Research output: Contribution to journal › Article
TY - JOUR
T1 - Optimized pseudopotentials
AU - Rappe, Andrew M.
AU - Rabe, Karin
AU - Kaxiras, Efthimios
AU - Joannopoulos, J. D.
PY - 1990/1/1
Y1 - 1990/1/1
N2 - A plane-wave basis has great advantages for many calculations in the physics solids. To apply this basis to a wider class of materials, the atomic characteristic of a pseudopotential is identified which leads to rapid convergence in the solid, and a new method for generating pseudopotentials optimized according to this criterion is shown. As a test case, an ab initio plane-wave basis determination of the structural properties of fcc copper is performed. The results indicate that these optimized pseudopotentials will facilitate study of transition metals and first-row nonmetals.
AB - A plane-wave basis has great advantages for many calculations in the physics solids. To apply this basis to a wider class of materials, the atomic characteristic of a pseudopotential is identified which leads to rapid convergence in the solid, and a new method for generating pseudopotentials optimized according to this criterion is shown. As a test case, an ab initio plane-wave basis determination of the structural properties of fcc copper is performed. The results indicate that these optimized pseudopotentials will facilitate study of transition metals and first-row nonmetals.
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U2 - https://doi.org/10.1103/PhysRevB.41.1227
DO - https://doi.org/10.1103/PhysRevB.41.1227
M3 - Article
VL - 41
SP - 1227
EP - 1230
JO - Physical Review B
JF - Physical Review B
SN - 0163-1829
IS - 2
ER -