Matches in SemOpenAlex for { <https://semopenalex.org/work/W3014180136> ?p ?o ?g. }
- W3014180136 endingPage "3334" @default.
- W3014180136 startingPage "3316" @default.
- W3014180136 abstract "Nuclear quantum effects have significant contributions to thermodynamic quantities and structural properties; furthermore, very expensive methods are necessary for their accurate computation. In most calculations, these effects, for instance, zero-point energies, are simply neglected or only taken into account within the quantum harmonic oscillator approximation. Herein, we present a new method, Generalized Smoothed Trajectory Analysis, to determine nuclear quantum effects from molecular dynamics simulations. The broad applicability is demonstrated with the examples of a harmonic oscillator and different states of water. Ab initio molecular dynamics simulations have been performed for ideal gas up to the temperature of 5000 K. Classical molecular dynamics have been carried out for hexagonal ice, liquid water, and vapor at atmospheric pressure. With respect to the experimental heat capacity, our method outperforms previous calculations in the literature in a wide temperature range at lower computational cost than other alternatives. Dynamic and structural nuclear quantum effects of water are also discussed." @default.
- W3014180136 created "2020-04-10" @default.
- W3014180136 creator A5027589777 @default.
- W3014180136 creator A5042865406 @default.
- W3014180136 creator A5057610318 @default.
- W3014180136 creator A5069839255 @default.
- W3014180136 date "2020-04-08" @default.
- W3014180136 modified "2023-10-16" @default.
- W3014180136 title "Nuclear Quantum Effects from the Analysis of Smoothed Trajectories: Pilot Study for Water" @default.
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