The SCF-Anderson method for a Non-linear Eigenvalue Problem in Electronic Structure Computations

Ni, Peng

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The SCF-Anderson method for a Non-linear Eigenvalue Problem in Electronic Structure Computations

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One 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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