Abstract
We discuss the potential impact of N-scaling algorithms on self-consistent density-functional calculations. N-scaling algorithms can increase numerical efficiency in two qualitatively different ways: First, by eliminating the O(N3) scaling of numerical diagonalizations or orthogonalizations, and second, through the transferability of localized electronic-structure information between chemically related, but globally different systems. We argue that the second aspect is potentially of great practical importance to self-consistent density-functional calculations. We describe how the transferability of electronic-structure information can be exploited and give numerical examples.
| Original language | English |
|---|---|
| Pages (from-to) | 17811-17819 |
| Number of pages | 9 |
| Journal | Physical Review B |
| Volume | 50 |
| Issue number | 24 |
| DOIs | |
| Publication status | Published - 1994 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Order-N methods in self-consistent density-functional calculations. / Hierse, W.; Stechel, Ellen.
In: Physical Review B, Vol. 50, No. 24, 1994, p. 17811-17819.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Order-N methods in self-consistent density-functional calculations
AU - Hierse, W.
AU - Stechel, Ellen
PY - 1994
Y1 - 1994
N2 - We discuss the potential impact of N-scaling algorithms on self-consistent density-functional calculations. N-scaling algorithms can increase numerical efficiency in two qualitatively different ways: First, by eliminating the O(N3) scaling of numerical diagonalizations or orthogonalizations, and second, through the transferability of localized electronic-structure information between chemically related, but globally different systems. We argue that the second aspect is potentially of great practical importance to self-consistent density-functional calculations. We describe how the transferability of electronic-structure information can be exploited and give numerical examples.
AB - We discuss the potential impact of N-scaling algorithms on self-consistent density-functional calculations. N-scaling algorithms can increase numerical efficiency in two qualitatively different ways: First, by eliminating the O(N3) scaling of numerical diagonalizations or orthogonalizations, and second, through the transferability of localized electronic-structure information between chemically related, but globally different systems. We argue that the second aspect is potentially of great practical importance to self-consistent density-functional calculations. We describe how the transferability of electronic-structure information can be exploited and give numerical examples.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000244042&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.50.17811
DO - 10.1103/PhysRevB.50.17811
M3 - Article
VL - 50
SP - 17811
EP - 17819
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 24
ER -