Efficient methods and practical guidelines for simulating isotope effects.

  title={Efficient methods and practical guidelines for simulating isotope effects.},
  author={Michele Ceriotti and Thomas E Markland},
  journal={The Journal of chemical physics},
  volume={138 1},
The shift in chemical equilibria due to isotope substitution is frequently exploited to obtain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using simulations based on the path integral formalism. Here we discuss how these techniques can be made dramatically more efficient, and how they ultimately outperform quasi-harmonic approximations to treat quantum liquids not only in terms of accuracy, but also in… CONTINUE READING
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