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O: Fachverband Oberflächenphysik

O 41: Ab-initio approaches to excitations in condensed matter I

O 41.2: Talk

Wednesday, March 25, 2009, 15:15–15:30, SCH 251

Proton momentum distribution in hydrogen bonded systems — Joseph A. Morrone, Lin Lin, and •Roberto Car — Princeton University, Princeton, USA

Recently the momentum distribution of the protons has been measured in neutron Compton scattering experiments: this property gives access to the local potential energy surface experienced by the protons in hydrogen bonded environments. Theoretically, the momentum distribution can be simulated using path integral Car-Parrinello molecular dynamics. In this talk recent results obtained with this approach for the proton momentum distribution in water and ice under standard thermodynamic conditions will be reviewed. Then, ice under very high pressure will be used to illustrate how the momentum distribution of the protons changes when the latter undergo quantum tunneling.

This work was partially supported by the DOE under grant DE-FG02-05ER46201.