What we do

The COMP Centre of Excellence strives at a multiscale approach to condensed-matter and materials research, ranging from the quantum world of ångströms and femtoseconds to macroscopic length and time scales. The research covers such areas as electronic structure and related properties, mesoscopic dynamics and transport, and the complex behavior of nonequilibrium and disordered systems. Of particular interest are the nanoworld phenomena, the understanding of which depends on predictive modelling and simulation.

In addition, the work carried out at COMP involves research into theoretical methods as well as simulation and computing techniques, such as algorithms, parallel and grid computing, and scientific visualisation.

Quantum Dynamics

Computational Chemistry

qd.jpgProf. Päivi Törmä


cc.jpgProf. Kari Laasonen



The group’s research interests are quantum coherent dynamics in nanosystems and ultracold gases. The goal is to find novel quantum phenomena that may occur in future designed hybrid nanosystems. We investigate theoretically strongly correlated quantum many-body systems, especially in the context of ultracold Fermi gases. Another focus area where we combine experiment and theory is quantum coherent phenomena in nanoplasmonics. A variety of materials ranging from quantum dots to novel programmable materials such as the DNA-origami are utilized.

The research group focuses on molecular modelling based on quantum mechanics. We are currently researching the chemical reactions that occur on the surface of iron nanoparticles and reactions that occur in watery solutions. We have studied iron clusters that are approximately 1 nanometre in size (Fe55, Fe78, Fe147) and, in particular, the breakdown of carbon in these clusters, but also numerous other reactions. We are also researching the growth of carbon nano tubes catalysed by iron clusters. We have studied the reactions of aluminium-oxide compounds in watery solutions, as well as the structures of molecules that bind metals and the binding energies related to them. Additionally, we have grown interested, at an atomic level, in the interface between solid substances and water.

Electronic Properties of Materials

Complex Systems and Materials

epm.jpgProf. Martti Puska



csm.jpgProf. Mikko Alava



The EPM group applies first-principles electronic structure calculations to study various types of materials and nanostructures. The development of methods and algorithms constitutes also an important activity.

The CSM group applies statistical physics to a wide variety of cross-disciplinary topics, ranging from computer science to materials as paper to complex networks. We also interact with industrial research, and study fundamental issues both theoretically and experimentally.

Computational Electronic Structure Theory

Computational Soft and Molecular Matter

cest.jpgProf. Patrick Rinke



csmm.jpgDr Olga Lopez-Acevedo


This research group develops advanced electronic structure methods and applies them to pertinent problems in material science, surface science, physics, chemistry and the nano sciences. The electronic structure provides an atomistic view on matter. Examples include the atomic structure of surfaces or hybrid organic-inorganic interfaces. Perturbing the electronic structure, as done in spectroscopies, reveals more information about matter. CEST uses theoretical spectroscopy to probe the properties of molecules, molecules on surfaces, nanostructures, semiconductors including d- and f-electron oxides and materials for photovoltaic applications.

The aim of the group is to simulate hybrid soft-nano materials and to model their electronic and dynamical properties. The modeling based on the simulations includes the emergence of electronic properties when the system size varies, the long-scale assembly and dynamical relaxations and the coupling of both. The challenge is to combine and develop computational techniques adequate for this type of multi-scale systems.

Materials and Molecular Modelling

Multiscale Statistical Physics

mmm.jpgProf. Jaakko Akola


msp.jpgProf. Tapio Ala-Nissilä



The M&MM group performs massively-parallel simulations of materials and biomolecules at the atomistic scale using both electronic structure calculations (DFT) and classical molecular mechanics (MM). The general objective our research is to study the detailed atomic structure of a system and its function. The problems involve current technological applications in the fields of materials science, chemistry, and biochemistry.

MSP group is one of the founding groups of COMP and is recognised worldwide in development of multi-scale and coarse-graining methodologies and their application to condensed matter systems. The group has made significant contributions to diffusion theory, kinetic roughening of driven fronts, translocation and dynamics of polymers, and phase field methodology. Recently, it has also started a vigorous activity in the field of stochastic thermodynamics both in classical and open quantum systems.

Quantum Computing and Devices

Quantum Many-Body Physics

qcd.jpgDr Mikko Möttönen



qmp.jpgDr Ari Harju



This group has a broad range of interests, from quantum nanoelectronics for microwave photos to Bose-Einstein condensates to quantum information processing. In addition, Möttönen and his team are interested in open quantum systems, fluctuation relations, and redefining the ampere.

The goal of our research is to develop and apply accurate computational many-particle methods for various quantum systems. We hope that the results obtained give us enough information to understand the underlying principles in different many-body systems.

Surfaces and Interfaces at the Nanoscale


sin.jpgProf. Adam Foster




In the SIN group, we apply various atomistic and quantum mechanical simulation methods to study surface and interface physics at the nanoscale, with particular emphasis on working closely with experimentalists and technologists. Our research topics vary from Scanning Probe Microscopy, nanoscale studies of friction, nanomanipulation, nanocatalysis and nanoelectronics – including methodological development as well as direct simulation.


COMP is strengthened by the following sub-group leaders:

antti puisto.jpgAcademy Research Fellow Antti Puisto

Multiscale modeling of multiphase material rheology (CSM)

lasse laurson_aalto.jpgAcademy Research Fellow Lasse Laurson

Materials modeling of dynamic processes (CSM)


Continue to Publications

Page content by: | Last updated: 16.01.2018.