Annual Report 2011 - CSCS

24
CP2K - a computer program
for the future
On the research work of Jürg Hutter and Joost VandeVondele at the
Institute of Physical Chemistry, University of Zurich.
Finding and accessing alternative energy sources
is the goal of many scientists worldwide. Simulations
on high-performance computers such
as the CSCS supercomputer Monte Rosa have
an important role to play. One of the essential
programs for this type of simulation is CP2K.
The growing demand for energy from the world’s population
represents a continuing challenge for researchers and engineers
and alternative energy sources are being called for more
than ever. Finding them, storing their energy and using it efficiently
will require technical advances and scientific breakthroughs.
Using computers to explore new energy sources
An important contribution to exploring alternative energy
sources – such as innovative fuels or solar cells – can be made
by supercomputers such as those made available to Swiss
scientists at CSCS. With the help of the Monte Rosa supercomputer,
scientists can simulate new materials and their molecular
properties. While quantum mechanics can deliver the
theory about the chemical, electrical and physical properties
of a material, only digital simulations can show the potential
benefits of new chemical compounds. By means of these simulations,
researchers can investigate how physical conditions
such as temperature and pressure can break down chemical
compounds or create new ones.
One of the most important codes for this type of simulation
is CP2K (Car-Parrinello 2000 project), which is developed in an
international collaboration. The molecular scientist Jürg Hutter
began developing CP2K about ten years ago in collaboration
with the research group led by Michele Parrinello, Professor of
Computational Science at ETH Zurich and the Università della
Svizzera italiana.
Structured two-dimensional surface. These so-called nanomeshes can
be used as a type of template for developing new materials. The picture
shows the structure of boron nitride on rhodium.
Boron nitride on rhodium with intercalated hydrogen.
Fifteen years ago, Michele Parrinello and Roberto Car developed
the Car-Parrinello method. The Car-Parrinello Molecular Dynamics
method and its implementation in the CPMD program
meant a breakthrough in the digital simulation of molecular
processes: For the first time it was possible to calculate both
the dynamics of a molecule and its electronic structure simultaneously
and relatively quickly on a computer. However, ten
years ago Hutter and Parrinello realized that new algorithms
would be required in order to be able to compute even bigger
systems. Thus CP2K was born.
Material transitions with a lot going for them
CP2K can be used to simulate large and complex chemical systems,
such as the interfaces between materials or between
different phases. With simulations based on CP2K it is possible
to investigate what happens when different materials come together
in specific conditions, how their structure changes and
how this affects the dynamics of the molecules at their surface.
Looking for new materials, simulations with CP2K can often
complement experimental work . As a molecular scientist, Hutter
researches interfaces such as a single layer of boron nitride
on the metal rhodium. These so-called “nanomeshes” create
structured two-dimensional surfaces. The idea is that such a
nanomesh can be a template to influence, through its chemical
structure or morphology, the shape of a new material that researchers
want to create.