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- W2950258769 abstract "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." @default.
- W2950258769 created "2019-06-27" @default.
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- W2950258769 date "2000-11-07" @default.
- W2950258769 modified "2023-09-27" @default.
- W2950258769 title "Solving large nonlinear generalized eigenvalue problems from Density Functional Theory calculations in parallel" @default.
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