What is it about?

The (free) energy landscape that determines the propensity and rate of processes, such as chemical reactions, molecular self-assembly, and phase transitions, is routinely sampled with classical molecular dynamics simulations. Although a powerful approach, it neglects quantum effects, such as the zero-point energy, which can be important, for example in computing heat capacities or acidity constants. Here, we show how the zero-point energy can be obtained for solvent molecules from classical simulations by using the vibrational spectrum.

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Why is it important?

The current state of the art to capture quantum effects is by performing computationally expensive path-integral simulations. Our approach uses the 2PT method, which is more approximate, but much less demanding and thus also applicable to larger systems. We show for a range of liquids and several mixtures that the zero-point energy is captured very well compared to quantum chemical calculations.

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This page is a summary of: Accurate calculation of zero point energy from molecular dynamics simulations of liquids and their mixtures, The Journal of Chemical Physics, December 2019, American Institute of Physics,
DOI: 10.1063/1.5131145.
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