Velocity autocorrelation in liquid para-hydrogen by quantum simulations for first-principle computations of the neutron cross sections

14 May 2015 Guarini E. Neumann M. Bafile U. Celli M. Colognesi D. Farhi E. Calzavara Y.

Accurate knowledge of the single-molecule (self) translational dynamics of liquid para-H2 is an essential requirement for the calculation of the neutron scattering properties of this important quantum liquid. We show that, by using Centroid Molecular Dynamics (CMD) quantum simulations of the velocity autocorrelation function, calculations of the total neutron cross section (TCS) remarkably agree with experimental data at the thermal and epithermal incident neutron energies where para-H2 dynamics is actually dominated by the self contributions... (read more)

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Categories


  • DISORDERED SYSTEMS AND NEURAL NETWORKS
  • CHEMICAL PHYSICS