Scientific Calendar Event



Starts 14 Dec 2004 13:30
Ends 14 Dec 2004 20:00
Central European Time
ICTP
Main Building Room 239
Strada Costiera, 11 I - 34151 Trieste (Italy)
I will present results for the electronic structure, pair correlation functions, and dynamical properties of liquid water as obtained with the density functional simulation package CP2K/Quickstep [http://cp2k.berlios.de]. Quickstep employs a mixed Gaussian and plane wave (GPW) scheme to compute efficiently and accurately the electronic structure of large systems. The linear scaling aspect of the code will be illustrated with results for the electronic structure of water samples of up to 1000 molecules and the nature of the occupied and unoccupied bands will be discussed. The observed localisation of the orbitals in the band edges will be related to Anderson localisation. A systematic molecular dynamics study, employing a total of over 600ps of simulation time, characterises the influence of simulation temperature on the structure and dynamics of liquid water, and indicates that the various density functionals might yield qualitatively different predictions for the properties of the neat liquid.
  • M. Poropat