Application of accelerated-convergence technique to modified Lanczos calculations |
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Authors: | A. Cordelli |
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Affiliation: | (1) Dipartimento di Fisica dell'Università, Pisa, Italia;(2) Consorzio Interuniversitario Nazionale Fisica della Materia, GNSM, Piazza Torricelli 2, 56126 Pisa, Italia |
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Abstract: | Summary The use of modified Lanczos procedure to obtain the ground-state eigenvalue and eigenvector of the Hamiltonians of physical systems and its subsequent modification for the determination of excited states has been revealed a very efficient and powerful procedure. Nevertheless, when implementing the method, one notices that the convergence of the algorithm is very slow, so that the calculation may become heavy from a computational point of view. The aim of this paper is the proposal of an accelerated-convergence technique (which has already been successfully used in density-of-states calculations), that allows to obtain a faster convergence of the modified Lanczos eigenvalues to the exact ones. The advantages of such a technique are shown through the discussion of some examples. |
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Keywords: | General theories and computational techniques (including many-body perturbation theory density-functional theory atomic sphere approximation methods Fourier decomposition methods etc |
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