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
2012
Month Degree Awarded
September
Keywords
Electronic Structure, FEAST, Muffin-tin, Density Functional Theory
Abstract
This thesis describes an accurate and scalable computational method designed to perform nanoelectronic structure calculations. Built around the FEAST framework, this method directly addresses the nonlinear eigenvalue problem. The new approach allows us to bypass traditional approximation techniques typically used for first-principle calculations. As a result, this method is able to take advantage of standard muffin-tin type domain decomposition techniques without being hindered by their perceived limitations. In addition to increased accuracy, this method also has the potential to take advantage of parallel processing for increased scalability.
The Introduction presents the motivation behind the proposed method and gives an overview of what will be presented for this thesis. Chapter 1 explains how electronic structure calculations are currently performed, including an overview of Density Functional Theory and the advantages and disadvantages of various numerical techniques. Chapter 2 describes, in detail, the method proposed for this thesis, including mathematical justification, a matrix-level example, and a description of implementing the FEAST algorithm. Chapter 3 presents and discusses results from numerical experiments for Hydrogen and various Hydrogen molecules, Methane, Ethane, and Benzene. Chapter 4 concludes with a summary of the presented work and its impact in the field.
DOI
https://doi.org/10.7275/3002633
First Advisor
Eric Polizzi
Included in
Electrical and Electronics Commons, Electronic Devices and Semiconductor Manufacturing Commons, Numerical Analysis and Computation Commons