Title page for ETD etd-090909-144626

Document Type phd report

Author Name Ni, Peng

URN etd-090909-144626

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

Degree PhD

Department Mathematical Sciences

Advisors
Homer F. Walker, Advisor

Keywords
eigenvalue

Date of Presentation/Defense 2008-10-20

Availability unrestricted

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.

Files
pni.pdf

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Document Type	phd report
Author Name	Ni, Peng
URN	etd-090909-144626
Title	The SCF-Anderson method for a Non-linear Eigenvalue Problem in Electronic Structure Computations
Degree	PhD
Department	Mathematical Sciences
Advisors	Homer F. Walker, Advisor
Keywords	eigenvalue
Date of Presentation/Defense	2008-10-20
Availability	unrestricted
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.
Files	pni.pdf