i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effor...
| المؤلفون الرئيسيون: | , , |
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| التنسيق: | Journal article |
| منشور في: |
2014
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