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Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
Abstract
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 C̃Ax(t) and C̃xB(t) it gives the exact result for a harmonic potential. It also works reasonably well at short times for more general potentials and correlation functions, as we illustrate with some example calculations. The method provides a consistent improvement over purely classical molecular dynamics that is most apparent in the low-temperature regime.
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Cites
On the product of semi-groups of operators
Trotter, H. F. (1959) · Proceedings of the American Mathematical Society · doi:10.1090/s0002-9939-1959-0108732-6 · Cited by 2,282
Cited by
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Eastman, P., Swails, J., Chodera, J. D., McGibbon, R. T., Zhao, Y., Beauchamp, K. A., Wang, L.-P., Simmonett, A. C., Harrigan, M. P., Stern, C. D., et al. (2017) · PLOS Computational Biology · doi:10.1371/journal.pcbi.1005659 · Cited by 2,748
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science
Bauer, B., Bravyi, S., Motta, M., & Chan, G. K.-L. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00829 · Cited by 848
The Properties of Water: Insights from Quantum Simulations
Paesani, F., & Voth, G. A. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810590c · Cited by 256
Metadata
- Authors
- Craig, I. R., & Manolopoulos, D. E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-08-22
- Volume
- 121
- Issue
- 8
- Pages
- 3368-3373
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2047224922
- Cited by
- 886
- References
- 1
- FWCI
- 6.55
- Type
- journal article
- Language
- en
- Open access
- closed
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