Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel
| dc.creator | Bendtsen, Claus | |
| dc.creator | Nielsen, Ole H. | |
| dc.creator | Hansen, Lars B. | |
| dc.date | 2000-11-07 | |
| dc.date.accessioned | 2026-07-25T21:42:42Z | |
| dc.description | The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue problems. The iterative Davidson algorithm is often used, and we propose a new algorithm of this kind which is well suited for the SCF method, since the accuracy of the eigensolution is gradually improved along with the outer SCF-iterations. Best efficiency is obtained for small-block-size iterations, and the algorithm is highly memory efficient. The implementation works well on both serial and parallel computers, and good scalability of the algorithm is obtained. | |
| dc.description | 20 pages, 4 figures. Accepted for Applied Numerical Mathematics (Elsevier) | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0011107 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0011107 | |
| dc.identifier | Applied Numerical Mathematics, Vol. 37 (1-2) (2001) pp. 189-199 | |
| dc.identifier.uri | https://dspace.dare.co.zw/handle/123456789/82140 | |
| dc.subject | Materials Science | |
| dc.title | Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel | |
| dc.type | text |