The Journal of Chemical Physics has identified an article written by Eric Polizzi and his graduate student Brendan Gavin of our Electrical and Computer Engineering Department on the list of its “Top 20 Most Read in May 2013.” Gavin is the first author of the manuscript, entitled "Non-linear eigensolver-based alternative to traditional SCF methods." As Marsha I. Lester, the editor of The Journal of Chemical Physics, wrote to Polizzi, “This is an impressive accomplishment with which you must be very pleased. The Journal of Chemical Physics ranks number one in total citations by the ISI with an impact factor of 3.33 in the category of Atomic, Molecular and Chemical Physics.” A link to Polizzi’s manuscript is featured on The Journal of Chemical Physics website at: http://jcp.aip.org/features/most downloaded

As Polizzi’s journal abstract reads, “The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem, i.e., H({ψ})ψ = Eψ. This new scheme is derived from a generalization of the FEAST eigenvalue algorithm to account for the non-linearity of the Hamiltonian with the occupied eigenvectors. Using a series of numerical examples and the density functional theory-Kohn/Sham model, it will be shown that our approach can outperform the traditional SCF mixing-scheme techniques by providing a higher converge rate, convergence to the correct solution regardless of the choice of the initial guess, and a significant reduction of the eigenvalue solve time in simulations.” (June 2013)