Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 3 of 3
Full-Text Articles in Physics
Agenda, Revised, Shubha Tewari
Agenda, Revised, Shubha Tewari
Science and Engineering Saturday Seminars
Materials from the seminars. The agenda was revised to include online sessions due to the Covid-19 pandemic.
Producing Electricity With Solar Cells, Chris Emery, Rob Snyder
Producing Electricity With Solar Cells, Chris Emery, Rob Snyder
Science and Engineering Saturday Seminars
No abstract provided.
A Non-Linear Eigensolver-Based Alternative To Traditional Self-Consistent Electronic Structure Calculation Methods, Brendan E. Gavin
A Non-Linear Eigensolver-Based Alternative To Traditional Self-Consistent Electronic Structure Calculation Methods, Brendan E. Gavin
Masters Theses 1911 - February 2014
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.