Nature

Density Functional Theory and Electronic Structure Calculations

Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...
Nanowerk

Density Functional Theory (DFT) for open-shell molecules: Spin calculations

(Nanowerk News) The review paper on the consideration of spin in density functional theory (DFT), published by the scientists Dr. Christoph Jacob from the Center for Functional Nanostructures (CFN) of ...