Abstract
An algorithm for minimization of the density-functional energy is described that replaces the diagonalization of the Kohn-Sham Hamiltonian with block diagonalization into explicit occupied and partially occupied (in metals) subspaces and an implicit unoccupied subspace. The progress reported here represents an important step toward the simultaneous goals of linear scaling, controlled accuracy, efficiency, and transferability. The method is specifically designed to deal with localized, nonorthogonal basis sets to maximize transferability and state-by-state iteration to minimize any charge-sloshing instabilities. It allows the treatment of metals, which is important in itself, and also because the dynamics of ''semiconducting'' systems can result in metallic phases. The computational demands of the algorithm scale as the particle number, permitting applications to problems involving many inequivalent atoms.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 10088-10101 |
| Number of pages | 14 |
| Journal | Physical Review B |
| Volume | 49 |
| Issue number | 15 |
| DOIs | |
| State | Published - 1994 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
N-scaling algorithm for density-functional calculations of metals and insulators. / Stechel, Ellen; Williams, A. R.; Feibelman, Peter J.
In: Physical Review B, Vol. 49, No. 15, 1994, p. 10088-10101.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - N-scaling algorithm for density-functional calculations of metals and insulators
AU - Stechel, Ellen
AU - Williams, A. R.
AU - Feibelman, Peter J.
PY - 1994
Y1 - 1994
N2 - An algorithm for minimization of the density-functional energy is described that replaces the diagonalization of the Kohn-Sham Hamiltonian with block diagonalization into explicit occupied and partially occupied (in metals) subspaces and an implicit unoccupied subspace. The progress reported here represents an important step toward the simultaneous goals of linear scaling, controlled accuracy, efficiency, and transferability. The method is specifically designed to deal with localized, nonorthogonal basis sets to maximize transferability and state-by-state iteration to minimize any charge-sloshing instabilities. It allows the treatment of metals, which is important in itself, and also because the dynamics of ''semiconducting'' systems can result in metallic phases. The computational demands of the algorithm scale as the particle number, permitting applications to problems involving many inequivalent atoms.
AB - An algorithm for minimization of the density-functional energy is described that replaces the diagonalization of the Kohn-Sham Hamiltonian with block diagonalization into explicit occupied and partially occupied (in metals) subspaces and an implicit unoccupied subspace. The progress reported here represents an important step toward the simultaneous goals of linear scaling, controlled accuracy, efficiency, and transferability. The method is specifically designed to deal with localized, nonorthogonal basis sets to maximize transferability and state-by-state iteration to minimize any charge-sloshing instabilities. It allows the treatment of metals, which is important in itself, and also because the dynamics of ''semiconducting'' systems can result in metallic phases. The computational demands of the algorithm scale as the particle number, permitting applications to problems involving many inequivalent atoms.
UR - http://www.scopus.com/inward/record.url?scp=33646631959&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33646631959&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.49.10088
DO - 10.1103/PhysRevB.49.10088
M3 - Article
AN - SCOPUS:33646631959
VL - 49
SP - 10088
EP - 10101
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 15
ER -