Etd
The SCF-Anderson method for a Non-linear Eigenvalue Problem in Electronic Structure Computations
ÖffentlichOne of the fundamental problems in electronic structure calculations is to determine the electron density associated with the minimum total energy of a molecular or bulk system. The total energy minimization problem is often formulated as a nonlinear eigenvalue problem. This presentation will focus on one of the most successful approaches to it: the SCF-Anderson (Self Consistent Field method accelerated by Anderson Acceleration) method. We will introduce the SCF-Anderson algorithm, talk about properties of an important parameter in it, study a linearly constrained least squares problem embedded in it, and look at the convergence properties.
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- English
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- etd-090909-144626
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- 2009
- Date created
- 2009-09-09
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