Physical Sciences and Mathematics Commons^™

Reformulation Of The Muffin-Tin Problem In Electronic Structure Calculations Within The Feast Framework, Alan R. Levin

Masters Theses 1911 - February 2014

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 …