A colourful image of Theory and Simulation

Theory and simulation of materials plays a major role in science and engineering projects and our work underpins research across the Department of Materials, providing insight into properties and processes. We simulate materials ranging in size from the atomic to the macroscopic, staying front-of-field by continuously developing new methods and software. Our world-class methods place us at the forefront of Theory and Simulation research across a wide range of applications. 

Network and centres

 Theory and Simulation  Centre for Doctoral Training in Theory and Simulation of Material

The EPSRC Centre for Doctoral Training on Theory and Simulation of Materials (TSM-CDT) is the UK's centre of excellence in theory and simulation. We are training a new generation of scientists who have a passion for cutting-edge research and are inspired to use their talent for theory and mathematics to tackle the scientific and technological challenges of today and the future
 Thomas Young Centre logo Thomas Young Centre

The Thomas Young Centre (TYC) is an interdisciplinary alliance of over 100 research groups based at the four London universities of Imperial College London, UCL, King’s College London and Queen Mary University of London. The TYC’s research is at the forefront of science and technology and is dedicated to addressing the challenges of society and industry through the theory and simulation of materials
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Theory and Simulation of Materials Staff

Dr Stefano Angioletti-Uberti

Dr Stefano Angioletti-Uberti is a Lecturer in the Department of Materials.

His research is on the theory and modelling of Soft Matter systems, with an emphasis on controlling materials behaviour via functionalization with ligands of biological and synthetic origin.

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Professor Mike Finnis FRS

Professor Mike Finnis FRS is Chair in Materials Theory and Simulation in the Department of Materials at Imperial College London.

His main research interest is in exploring the links between electronic structure of materials, the behaviour of their atoms, thermodynamic functions and the evolution of microstructure.

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Professor Mikle Finnis active research porfolio

Professor Robin Grimes FREng FRS

Professor Robin Grimes FREng FRS is Professor of Materials Physics in the Department of Materials at Imperial College London and was appointed the Foreign and Commonwealth Office Chief Scientific Advisor in 2013.

His primary research interest is the application and development of computer simulation techniques to predict structural and dynamic properties of inorganic materials.  Topics of particular interest include radiation damage, nuclear fuels and waste form behaviour and performance (in collaboration with industry and national laboratories), ionic conductivity and defect processes for fuel cell materials, surface structural processes and interfaces between glass and ceramic.

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Professor Peter Haynes

Peter Haynes is Professor of Theory and Simulation of Materials, and Head of the Department of Materials at Imperial College London.

His research interests focus on the development of new linear-scaling methods for performing large-scale first-principles quantum-mechanical simulations and their application to materials science, nanotechnology and biological systems. He is an author of the ONETEP code and was awarded the Maxwell Medal and Prize for Computational Physics by the Institute of Physics in 2010.

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>> Watch Peter's Inaugural Lecture

Professor Andrew Horsfield

Professor Andrew Horsfield is a Professor of Theory and Simulation of Materials in the Departments of Materials and Physics at Imperial College London.

His studies of the properties of electrons out of equilibrium span: steels in fusion power plants, organic molecules subjected to intense laser pulses, room temperature organic masers, corrosion of metals, the mechanism of smell in humans, and its realization in molecular electronics. Progress is aided by the use of lightweight electronic structure methods, notably tight binding as implemented in the computer code Plato. Density functional theory and quantum chemistry are also frequently used.

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Dr Johannes Lischner

Dr Johannes Lischner is a Reader in the Department of Materials and a Royal Society University Research Fellow in the Department of Materials and the Department of Physics at Imperial College London.

In his research, Johannes studies the physical and chemical properties of materials using theoretical modelling approaches. Currently, much of his work is focussed on materials for a sustainable energy technology. For example, he investigates the potential of metallic nanoparticles and organic polymers for solar cells applications and searches for photocatalysts that can store the sun's energy in the form of chemical fuels. Another research area he works on are nanomaterials, such as carbon nanotubes or graphene. To learn about the properties of these materials, Johannes employs a variety of modelling techniques ranging from quantum-mechanical approaches, such as many-body perturbation theory (GW/BSE method) or density-functional theory, to classical force fields and elastic continuum models.

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Professor Arash Mostofi

Professor Arash Mostofi is Professor of Theory and Simulation of Materials in the Departments of Materials and Physics at Imperial College London, and Director of the EPSRC Centre for Theory and Simulation of Materials.

Arash's research is dedicated to the development and application of first-principles and molecular modelling tools for the theory and simulation of materials. He is an original author and developer of two major electronic structure simulation codes, ONETEP and Wannier90, used by hundreds of researchers worldwide. His research interests include the structure and properties of complex oxides, electronic screening and transport in nanostructures, and molecular and coarse-grained simulations of technological polymers.

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Dr Paul Tangney

Dr Paul Tangney is a Senior Lecturer in the Departments of Materials and Departments of Physics.

His research is theoretical and computational in nature and he has broad interests in Physics, Materials Science, Chemistry, and related fields. He generally develops and applies computational techniques such as density functional theory (DFT) and molecular dynamics to study the electronic structure and finite temperature properties of both bulk and nanostructured materials and devices.

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Professor Aron Walsh

Professor Aron Walsh is a Professor of Materials Design in the Departments of Materials.

His research involves cutting-edge materials theory and simulation applied to problems across solid state chemistry and physics, including materials for solar cells, information storage, batteries, thermoelectrics and LEDs. He has a particular expertise in the theory of semiconductors and dielectrics, and is developing innovative solutions for materials data, informatics and design.

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Professor Robin Grimes active research porfolio