CP2K: fast and accurate multi-physics calculations

by Dr T. Laino (Università di Zurigo, Svizzera)

Wednesday 5 Mar 2008, 14:00 → 16:00 Europe/Rome

aula Conversi (Dip.di Fisica - Edificio Marconi)

CP2K is a program for atomistic and molecular simulations of solid state, liquid, molecular and biological systems that provides a general framework for methods such as density functional theory, classical pair or many-body potentials and combined hybrid QM/MM calculations. This talk will focus on the quantum and QM/MM modules of CP2K. Migration of positively charged defects in silica will be examined as an example of using the QM/MM methodology in solid-state physics.