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- W1972678411 abstract "We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable." @default.
- W1972678411 created "2016-06-24" @default.
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- W1972678411 date "2011-12-13" @default.
- W1972678411 modified "2023-09-24" @default.
- W1972678411 title "Thermodynamic integration from classical to quantum mechanics" @default.
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- W1972678411 doi "https://doi.org/10.1063/1.3666011" @default.
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