Kohn–Sham energy decomposition for molecules in a magnetic field
(2018)
Journal Article
We study the total molecular electronic energy and its Kohn–Sham components within the framework of magnetic-field density-functional theory (BDFT), an alternative to current-dependent density-functional theory (CDFT) for molecules in the presence of... Read More about Kohn–Sham energy decomposition for molecules in a magnetic field.