Physics – Condensed Matter – Materials Science
Scientific paper
2000-11-07
Applied Numerical Mathematics, Vol. 37 (1-2) (2001) pp. 189-199
Physics
Condensed Matter
Materials Science
20 pages, 4 figures. Accepted for Applied Numerical Mathematics (Elsevier)
Scientific paper
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.
Bendtsen Claus
Hansen Lars B.
Nielsen Ole H.
No associations
LandOfFree
Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-465761