Joint ICTP/Democritos Informal Seminar on Chemical Physics:
"Ab initio molecular dynamics simulations of liquid water using a hybrid Gaussian and plane waves approach"
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.