Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison toab initiomolecular dynamics

Christopher John, Thomas Spura, Scott Habershon, Thomas D. Kühne
2016 Physical review. E  
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at
more » ... nt conditions. This development permits to routinely include nuclear quantum effects in ab-initio molecular dynamics simulations.
doi:10.1103/physreve.93.043305 pmid:27176426 fatcat:mvkjzr3e5fbnpl4xn64ttot5ry