Simulation of the band structure of liquids: A correction and some further developments

Publisher Website
Google Scholar
Abstract
A recent paper of ours compared an analytical, liquid-theory-based set of predictions for electronic band structure in liquids with the results of explicit computer simulation. In the interim, we discovered both an error in one of the figures from this paper and some new ways of using solid-state physics perspectives to remove finite-size simulation artifacts. The results that one obtains after correcting the error, and after applying the new lessons, demonstrate that the liquid-theory predictions are even more accurate than our previous work had indicated, especially for p bands.