Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$

Jia Chen, Andrew Millis, Chris Marianetti

We study the spin-crossover molecule Fe(phen)${}_2$(NCS)${}_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable…