• DOI:10.1063/1.1777575
Corpus ID: 11347935

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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