Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.

@article{Craig2004QuantumSA,
  title={Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.},
  author={I. R. Craig and D. Manolopoulos},
  journal={The Journal of chemical physics},
  year={2004},
  volume={121 8},
  pages={
          3368-73
        }
}
  • I. R. Craig, D. Manolopoulos
  • Published 2004
  • Physics, Medicine
  • The Journal of chemical physics
  • We propose an approximate method for calculating Kubo-transformed real-time correlation functions involving position-dependent operators, based on path integral (Parrinello-Rahman) molecular dynamics. The method gives the exact quantum mechanical correlation function at time zero, exactly satisfies the quantum mechanical detailed balance condition, and for correlation functions of the form C(Ax)(t) and C(xB)(t) it gives the exact result for a harmonic potential. It also works reasonably well at… CONTINUE READING
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