Worcester Polytechnic Institute Electronic Theses and Dissertations Collection

Title page for ETD etd-090909-144626

Document Typephd report
Author NameNi, Peng
TitleThe SCF-Anderson method for a Non-linear Eigenvalue Problem in Electronic Structure Computations
DepartmentMathematical Sciences
  • Homer F. Walker, Advisor
  • Keywords
  • eigenvalue
  • Date of Presentation/Defense2008-10-20
    Availability unrestricted


    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.

  • pni.pdf

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