Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers.

@article{Valentine2017OrbitalsON,
  title={Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers.},
  author={Andrew J S Valentine and Dmitri V Talapin and David A. Mazziotti},
  journal={The journal of physical chemistry. A},
  year={2017},
  volume={121 16},
  pages={3142-3147}
}
Recent work found that soldering CdTe quantum dots together with a molecular CdTe polymer yielded field-effect transistors with much greater electron mobility than quantum dots alone. We present a computational study of the CdTe polymer using the active-space variational two-electron reduced density matrix (2-RDM) method. While analogous complete active-space self-consistent field (CASSCF) methods scale exponentially with the number of active orbitals, the active-space variational 2-RDM method… CONTINUE READING