Publication: Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
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Kapil, V., Wilkins, D. M., Lan, J., & Ceriotti, M. (2020). Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats. Journal of Chemical Physics, 152(12), 124104. https://doi.org/10.1063/1.5141950
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The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been achieved in reducing the cost of such simulations by using generalized Langevin dynamics to induce frequency-dependent fluctuations. Path integral generalized Langevin equation methods, however, have this far been limited to the study of static, thermodynamic properties due to the l
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- Kapil, Venkat
- Wilkins, David M
- Lan, Jinggang
- Ceriotti, Michele
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Kapil, V., Wilkins, D. M., Lan, J., & Ceriotti, M. (2020). Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats. Journal of Chemical Physics, 152(12), 124104. https://doi.org/10.1063/1.5141950