Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel by Claus Bendtsen, Ole H. Nielsen , and Lars B. Hansen. Dept. of Physics, Technical University of Denmark, Bldg. 307, DK-2800 Lyngby, Denmark. Published in Applied Numerical Mathematics Vol.
Online paper is here .
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization 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. The implementation works well on both serial and parallel computers, and good scalability of the algorithm is obtained.