I've been looking to use time-dependent density functional theory, but reading the literature I keep getting overwhelmed by how many different functionals there are. How should I go about selecting ...
X-ray photoelectron spectroscopy (XPS) is a particularly useful technique for examining the surfaces of all sorts of materials. Organic monolayers are particularly difficult to characterize completely ...
In Density Functional Theory courses, one is often reminded that Kohn-Sham orbitals are often said to bear no any physical meaning. They only represent a noninteracting reference system which has the ...