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- W4384389903 abstract "The quantum thermal average plays a central role in describing the thermodynamic properties of a quantum system. From the computational perspective, the quantum thermal average can be computed by the path integral molecular dynamics (PIMD), but the knowledge on the quantitative convergence of such approximations is lacking. We propose an alternative computational framework named the continuous loop path integral molecular dynamics (CL-PIMD), which replaces the ring polymer beads by a continuous loop based on the normal mode coordinates. By truncating the number of normal modes to a finite integer $Ninmathbb N$, we prove that the truncated CL-PIMD has uniform-in-$N$ ergodicity. In the numerical experiments, we show that the CL-PIMD provides an accurate approximation to the quantum thermal average." @default.
- W4384389903 created "2023-07-15" @default.
- W4384389903 creator A5031373151 @default.
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- W4384389903 date "2023-07-12" @default.
- W4384389903 modified "2023-10-16" @default.
- W4384389903 title "Exact Calculation of Quantum Thermal Average from Continuous Loop Path Integral Molecular Dynamics" @default.
- W4384389903 doi "https://doi.org/10.48550/arxiv.2307.06510" @default.
- W4384389903 hasPublicationYear "2023" @default.
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