Atomistic Simulation

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Key Programme Information

Entry Year


Programme length

3 year(s)


Mathematics and Physics


The Atomistic Simulation Centre (ASC) at Queen's develops and uses a range of theoretical and computational methods to study the structure and dynamics of molecules, liquids, solids and plasmas at the atomic scale. Atomistic simulation is needed to interpret experimental data and to predict new phenomena. It can reach computationally where pen and paper alone cannot.Computational ‘experiments' provide a way forward where real experiments are not yet possible, eg under extreme conditions, or at size- and time-scales where one cannot yet ‘look' directly.

In the ASC we study problems at the interfaces between condensed matter physics, materials science, chemistry, biology, and engineering. We are motivated by experimental science. Many of our projects are driven and informed by direct interaction with laboratory-based colleagues at Queen's and internationally. We address fundamental physical questions and use computer simulation to gain additional deeper understanding. Sometimes we are able to predict phenomena experimentally yet unobserved.

We maintain a high international profile in our research strategy and dissemination.


We tackle complex problems with tools ranging from many-body theory and ab initio electronic structure to classical force fields, frequently combined with simulation tools like non-adiabatic molecular dynamics and Monte Carlo. One of our main interests is processes that involve energy exchange between electronic and nuclear motion. Recently, such efforts led to the prediction that current flow in ultra-thin wires can drive rotation of special atoms, producing a nanoscale motor.

Other themes of interest in the ASC are the ultra-fast dynamics and spectroscopic properties of molecules and materials in intense laser fields, and the irradiation of systems ranging from DNA to nuclear materials. Integrated approaches that exploit theoretical understanding to rationally design processes and functional materials, with the potential to generate disruptive technologies.

Through a vibrant collaboration with colleagues in the School of Chemistry and Chemical Engineering, we analyse problems and systems of relevance for the environment such as catalysis, ionic liquids, and heat storage. These cutting-edge simulations are possible through the development of our own state-of-the-art computer codes, which also include methodologies for studying infrequent events and for analysing the results of simulations.

The ASC leads a multidisciplinary computational modelling initiative, with researchers from Physics, Chemistry, Pharmacy, Medicine, Computer Science and Engineering.

Entry Requirements

A research degree offers you the opportunity to develop your research skills and prove yourself as a researcher. Queen's is committed to the enhancement of research training and teaching and offers postgraduate research opportunities across all fields of study. The following postgraduate research study routes for this subject area are:

  • Doctor of Philosophy (PhD) 
  • Master of Philosophy (MPhil)


The minimum academic requirement for admission to a research degree programme is normally an Upper Second Class Honours degree from a UK or ROI HE provider, or an equivalent qualification acceptable to the University. Further information can be obtained by contacting the School.

Mode of study/Duration

Registration is on a full-time or part-time basis, under the direction of a supervisory team appointed by the University. You will be expected to submit your thesis at the end of three to four years (depending on the funding source) of full-time registration for PhD, or two years for MPhil/MD (or part-time equivalent).

English Language Requirements

International students (where English is not their first language), must be able to demonstrate their proficiency in English. Non-EEA nationals must also satisfy UK Visas and Immigration (UKVI) immigration requirements for English language for visa purposes. Evidence of an IELTS* score of 6.0, with not less than 5.5 in any component (*taken within the last 2 years) is required. For more information on English Language requirements for EEA and non-EEA nationals see:

If you need to improve your English language skills before you enter this programme, our partner INTO Queen's University Belfast offers a range of English language courses. These intensive and flexible courses are designed to improve your English ability to entry to this programme.

Please click the links below for more information:

English for University Study - an intensive English language and study skills course for successful university study at degree level.

Pre-sessional English - a short intensive academic English course for students starting a degree programme at Queen's University Belfast and who need to improve their English.


For fees, funding and further information see:


How To Apply

Applicants for Postgraduate programmes are strongly advised to carefully read the important information and follow the steps set out here before submitting their application via the Postgraduate Direct Applications Portal.

If you have queries on course content please contact the school representative below.

Professor Jorge Kohanoff
Atomistic Simulation Centre School of Mathematics and Physics
Tel: 9097 6032

How To Apply

Career Prospects

Queen's postgraduates reap exceptional benefits. Unique initiatives, such as Degree Plus and Researcher Plus bolster our commitment to employability, while innovative leadership and executive programmes alongside sterling integration with business experts helps our students gain key leadership positions both nationally and internationally.

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Special Features

  • Strong interdisciplinary drawing on all branches of science and engineering.
  • Depending upon your chosen line of research you will need to acquaint yourself with areas like many-body theory, Solid State Physics, computer simulation, Materials Science, Chemistry and Biology.
  • We operate our own computer clusters and use national and European supercomputers.
  • A friendly team of academic staff, research fellows and PhD students. ASC runs a lively programme of invited seminars, with opportunities to meet and talk to experts from all areas above.

Last updated 03.11.15

Fees & Funding

There is a range of funding and scholarship options available to those considering study at Queen's.

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For tuition fee information see //

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