"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."
Identifer | oai:union.ndltd.org:wpi.edu/oai:digitalcommons.wpi.edu:etd-dissertations-1378 |
Date | 09 September 2009 |
Creators | Ni, Peng |
Contributors | Homer F. Walker, Advisor, , |
Publisher | Digital WPI |
Source Sets | Worcester Polytechnic Institute |
Detected Language | English |
Type | text |
Format | application/pdf |
Source | Doctoral Dissertations (All Dissertations, All Years) |
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