Density functional plus dynamical mean-field theory of the spin-crossover molecule Fe(phen) 2 (NCS) 2

@inproceedings{Chen2015DensityFP,
  title={Density functional plus dynamical mean-field theory of the spin-crossover molecule Fe(phen) 2 (NCS) 2},
  author={Jia Chen and Andrew J. Millis and Chris A. Marianetti},
  year={2015}
}
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 with traditional quantum chemical or electronic structure methods. The temperature dependent magnetic susceptibility, electron addition and removal spectra, and total energies are calculated and compared to experiment. We demonstrate that the proper quantitative energy difference between the high-spin and low-spin… CONTINUE READING

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