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 (US) |
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Pages (from-to) | 17811-17819 |
Number of pages | 9 |
Journal | Physical Review B |
Volume | 50 |
Issue number | 24 |
DOIs | |
State | Published - 1994 |
Externally published | Yes |
ASJC Scopus subject areas
- Condensed Matter Physics