Off-campus UMass Amherst users: To download campus access theses, please use the following link to log into our proxy server with your UMass Amherst user name and password.
Non-UMass Amherst users: Please talk to your librarian about requesting this thesis through interlibrary loan.
Theses that have an embargo placed on them will not be available to anyone until the embargo expires.
Access Type
Open Access
Document Type
thesis
Degree Program
Electrical & Computer Engineering
Degree Type
Master of Science in Electrical and Computer Engineering (M.S.E.C.E.)
Year Degree Awarded
2013
Month Degree Awarded
September
Keywords
density functional theory, electronic structure, eigenvalue, self consistent field, FEAST
Abstract
This thesis presents a means of enhancing the iterative calculation techniques used in electronic structure calculations, particularly Kohn-Sham DFT. Based on the subspace iteration method of the FEAST eigenvalue solving algorithm, this nonlinear FEAST algorithm (NLFEAST) improves the convergence rate of traditional iterative methods and dramatically improves their robustness. A description of the algorithm is given, along with the results of numerical experiments that demonstrate its effectiveness and offer insight into the factors that determine how well it performs.
DOI
https://doi.org/10.7275/4150466
First Advisor
Eric Polizzi
Included in
Atomic, Molecular and Optical Physics Commons, Engineering Physics Commons, Other Electrical and Computer Engineering Commons, Quantum Physics Commons