Quantum water heat capacity recipe #76
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Here is the build version of the cookbook in this pull request: documentation.zip, you can view it locally by unzipping |
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* Copy path-integrals * Clean up from PIGLET * Add heat capacity example to docs index * Better comments for the heat capacity recipe * Set manually the fd_delta value for the sc estimator * Tweaked parameters to get better finite-difference accuracy --------- Co-authored-by: Davide Tisi <[email protected]> Co-authored-by: Michele Ceriotti <[email protected]>
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Tutorial on how to calculate water quantum heat capacity with PIMD. Simulation details will be similar to the
path-integralsrecipe