Theory and Modelling

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Pushing science forward through mathematical modelling and computer simulations 

Though the disciplines at Theory and Modelling represent broad scientific fields they all rely on a common core of mathematical modelling, numerical methods, and computer simulations. The computational problems usually deal with complex systems that require a wide range of scientific knowledge: problem formulation, mathematical modelling, numerical analysis, programming for parallel execution, hardware solutions, tools for analysis and visualization etc.

The need for research and education in the broad field of theory and modelling is evidently great. The reason is the profound and rapid development of computers, efficient algorithms, software, and immense databases that we experience today. It offers new and rich opportunities to solve many important problems in realistic ways.

Replaces expensive and time consuming experiments

In our work, we use mathematical modelling, numerical methods and simulations. This may supplement and even replace expensive and/or time consuming experiments and product developments with realistic simulations based on mathematical models, rapid access to large databases. It can even substitute inaccessible experiments as in geophysics and astrophysics and offer opportunities to solve many important problems in realistic ways.

Strategic collaborations

The Theory and Modelling division has the access to the computational facilities and expertise at the National Supercomputer Centre (NSC). In particular, this division and the NSC are actively involved in Swedish e-Science Research Centre (SeRC). We are actively participating in the Interdisciplinary Materials Science Laboratory for Advanced Functional Materials (AFM). Both, SeRC and AFM are supported by the Swedish Government. We are involved in Linnaeus Strong Research Environment supported by the Swedish Research Council, in Strategic Research Centres “Multifilms”, “Center of Organic Electronics (COE)”, and FUNCASE supported by the Swedish Foundation for Strategic Research. We are part of FORMAS Strong Research Environment “Centre of Excellence for Farm Animal Welfare Research”. We coordinate the project “Strong Field Physics and New States of Matter” supported by Knut and Alice Wallenbergs Foundation.

We carry out our research activity in close contact with experimental groups and educational programmes in engineering and science.

PhD studies in Theory and Modelling

Doctoral studies in Theory and Modeling in Science has a broad scientific profile and share a common core of mathematical modeling, numerical methods and computer simulation. The research can be mainly divided into four main parts, namely, modeling, methodology development, simulation and analysis.Read more about the PhD studies in Theory and Modelling in Science (PDF).

Steering group


pregnant woman exercising in gym.

Why women with multiple sclerosis get better when pregnant

Women suffering from multiple sclerosis temporarily get much better when pregnant. Researchers have now identified the beneficial changes naturally occurring in the immune system during pregnancy. The findings can show the way to new treatments.

Two men wearing white lab coats in a lab.

AI helps researchers understand the machinery of cells

Breaking the code to understand why a protein takes on a specific shape has long been one of the major challenges in biology. A couple of years ago AI led to a breakthrough in this field. Björn Wallner’s research unites AI and bioinformatics.

Bo Durbeej.

Making stable molecules reactive with light

Researchers at LiU have used computer simulations to show that stable aromatic molecules can become reactive after absorbing light. The results may have applications in such areas as the storage of solar energy, pharmacology, and molecular machines.

Our research

computer code on screen

Bioinformatics (BIOIN)

The research at the Bioinformatics division is focused on development of methods to analyse and understand biological data.

Power plant, organic electronics, a red rose.

Laboratory of Organic Electronics

At Laboratory of Organic Electronics, LOE, we explore electronic and optical properties of organic materials and organic-inorganic hybrid systems.

A step towards AI-based precision medicine

AI which finds patterns in complex biological data could eventually contribute to the development of individually tailored healthcare. Researchers have developed an AI-based method applicable to various medical and biological issues.