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Path Integral Ab Initio Molecular Dynamics

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Published on Aug 13, 2009

Feynman Path Integral Ab Initio Molecular Dynamics sampling of the umbrella sampling window corresponding to the product of the double proton transfer in the FI-FA dimer at 300 K. Note the strong quantum nature of the proton by comparison of the beads' spread of the heavy atoms. Technical details: BLYP exchange-correlation functional in Car-Parrinello MD, massive NH chain thermostated NVT-ensemble, Goedecker PPs, 100 Ry cutoff, Trotter number = 16. For more info see www.cs.sandia.gov/~oavonli

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