Faculty Advisor or Committee Member

Homer F. Walker, Advisor

Identifier

etd-090909-144626

Abstract

"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."

Publisher

Worcester Polytechnic Institute

Degree Name

PhD

Department

Mathematical Sciences

Project Type

PhD report

Date Accepted

2009-09-09

Accessibility

Unrestricted

Subjects

eigenvalue

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