Faculty Advisor or Committee Member
Homer F. Walker, Advisor
"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."
Worcester Polytechnic Institute
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Ni, P. (2009). The SCF-Anderson method for a Non-linear Eigenvalue Problem in Electronic Structure Computations. Retrieved from https://digitalcommons.wpi.edu/etd-dissertations/379