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Inchworm Monte Carlo for exact non-adiabatic dynamics. II. Benchmarks and comparison with established methods.

Hsing-Ta ChenGuy CohenDavid R Reichman
Published in: The Journal of chemical physics (2018)
In this second paper of a two part series, we present extensive benchmark results for two different inchworm Monte Carlo expansions for the spin-boson model. Our results are compared to previously developed numerically exact approaches for this problem. A detailed discussion of convergence and error propagation is presented. Our results and analysis allow for an understanding of the benefits and drawbacks of inchworm Monte Carlo compared to other approaches for exact real-time non-adiabatic quantum dynamics.
Keyphrases
  • monte carlo
  • density functional theory
  • molecular dynamics
  • room temperature
  • healthcare
  • quantum dots