Ultrafast ab Initio Quantum Chemistry Using Matrix Product States.

  title={Ultrafast ab Initio Quantum Chemistry Using Matrix Product States.},
  author={Lars-Hendrik Frahm and Daniela Pfannkuche},
  journal={Journal of chemical theory and computation},
  volume={15 4},
Ultrafast dynamics in chemical systems provide a unique access to fundamental processes at the molecular scale. A proper description of such systems is often very challenging because of the quantum nature of the problem. The concept of matrix product states (MPS), however, has proven its performance in describing such correlated quantum systems in recent years for a wide range of applications. In this work, we continue the development of the MPS approach to study ultrafast electron dynamics in… 

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