Kavli Affiliate: Jeffrey B. Neaton | First 5 Authors: Guy Ohad, Guy Ohad, , , | Summary: Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of finite systems. This method has […]
Continue.. Foundations of the ionization potential condition for localized electron removal in density functional theory