Atomistic Simulation, PhD

  • N/A
    Application Deadline
  • 36 months
  • Tuition
    Tuition (Year)
    Tuition (Year)
  • English (take IELTS)
Queen's University Belfast ,
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.
  • Overview
  • Programme outline
  • Key facts
  • Admission requirements
  • Fees and funding


Atomistic simulation is the theoretical and computational modelling of what happens at the atomic scale in solids, liquids and molecules. Often this means solving the classical or quantum-mechanical microscopic equations for the motion of the individual atoms, or even deeper - the electrons and nuclei. Atomistic simulation is needed to interpret existing experimental data and predict new phenomena. It can reach computationally where pen-and-paper theory alone cannot. Computational "experiments" provide a way forward where real experiments are not yet possible, e.g. under extreme conditions, or at atomistic size- and time-scales where one cannot yet look directly.

Atomistic simulation straddles theoretical condensed matter physics, materials science, chemistry and biology.

The problems we work on extend over all these areas and span a wide range of size- and time-scales: hydrogen diffusion in metals, thermodynamic and transport properties of ionic and microporous liquids, radiation damage in DNA, current-induced dynamics in molecular electronics, ultrafast laser-driven processes in molecules. In addition to computer modelling, our work involves a large element of theory and method development.

Research Strategies

Our aim is to understand, in terms of atoms and molecules, the properties of liquids and solids at the atomic scale. This requires building theoretical models of the electronic structure and bonding in condensed matter, which we use in computer simulations with which we investigate structure, energetics and dynamics.
We are always motivated by reference to experimental science. We do not do 'theory in a vacuum', rather almost all our projects are driven and informed by direct interaction with laboratory-based colleagues at Queen's or elsewhere. We maintain a high international profile in our research strategy and dissemination.

Research Strengths

We have made leading advances in the solution of the equations of motion of electrons and ions in situations where energy is exchanged between them non-adiabatically. This has allowed us to make prize-winning simulations of current-carrying nanostructures and electron transport in molecular sensors and biological molecules.
There is a large grouping working in the simulation of room-temperature ionic liquids and their associated 'green chemistry'. Other areas of research include electronic structure calculations with quantum nuclei; electronic structure in the context of quantum information technology; the simulation of the effects of radiation on matter and simulations in the field of mechanical properties of metals, in particular in plasticity and fracture.

Special Features

  • Our work is strongly interdisciplinary: while we have a focused and unifying theme, we draw upon all branches of science and engineering to achieve our goals.
  • Depending upon your chosen line of research you will need to acquaint yourself with areas normally thought of as being independent disciplines, including quantum chemistry, theory of condensed matter, classical and quantum dynamics, materials science, molecular biology.
  • We operate a dedicated computer system consisting of Unix workstations linked under Network Information Service (NIS) and house purpose-built, 'Beowulf'-type computer clusters in our air-conditioned machine room. You may have the opportunity to learn system management and take responsibility for one or more aspects of computing including large-scale parallelisation. We also have access to very large-scale national computing facilities.
  • We are a relatively small research group based in the Lanyon Building at Queen's. There are seven academic staff and several research fellows and research students. You will join a friendly association of colleagues meeting regularly for coffee, lunch, seminars and discussions.

Detailed Programme Facts

  • Full-time duration 36 months
  • Study intensity Part-time, Full-time
  • Languages
    • English
  • Delivery mode
    On Campus
  • Project Type Open
  • Educational Form Academic

Programme Structure

You may study for the degree of PhD on a full-time or part-time basis, under the direction of a supervisor appointed by the University. You will be expected to submit your thesis at the end of three years of full-time registration and you will not normally be allowed more than four years in which to submit your thesis. If you are a part-time student you must satisfy the University that you will be able to meet your supervisor regularly, typically at least once a semester. You will be expected to submit your thesis at the end of six years of part-time registration and you will not normally be allowed more than eight years in which to submit your thesis.
For both full-time and part-time students, time spent in the achievement of a Masters degree will not be counted as part of the specified period of enrolment as a PhD student.

Academic Requirements

Admission to a research degree (PhD/MPhil) normally requires at least a good second class Honours degree or an equivalent qualification. If you are not a graduate, you may still be admitted provided you hold a diploma or other qualification which the University deems to be the equivalent of a degree. After your initial registration, you will proceed to PhD study, pending successful completion of your School's differentiation process.

English Language requirements

The UK Border Agency (UKBA) requires universities to verify that non-EEA applicants have achieved a specified minimum level in English before we are permitted to issue the Confirmation of Acceptance for Studies (CAS) which you need to apply for a Tier 4 visa. As part of this process, the University must see evidence (normally the result of a UKBA-approved Secure English Language Test) of an applicant's English Language competence in the four components of language learning ie listening, reading, speaking and writing. Alternative qualifications may be acceptable to meet the UKBA's English language requirements, for example a degree or equivalent qualification from an institution in a country which is deemed by the UKBA to be majority English-speaking.

EEA nationals, and non-EEA applicants who are nationals of a country deemed by the UKBA to be majority English-speaking, will not be required to submit further evidence of English Language for visa purposes, but may be asked for evidence of English competency to satisfy University course entry requirements.

Tuition Fee Per Year

  • EUR 14260 International
  • EUR 4844 EU/EEA

Home/EU £3828; Overseas £11266


Applicants from the UK and other EU countries

Please note: Where it states 'UK residents' qualifying residency and citizenship/nationality criteria apply.

  • Department of Employment and Learning (DEL) Postgraduate Research Studentships

Funded by the Department of Employment and Learning, these are offered in most subject areas.

UK residents: fees plus maintenance
Other EU residents: fees only

  • DEL (CAST) Co-operative Awards in Science and Technology

These awards are for specific research projects in collaboration with an industrial sponsor in the following Schools/areas: Biomedical Sciences in School of Medicine, Dentistry and Biomedical Sciences; School of Biological Sciences; School of Pharmacy; School of Mechanical and Aerospace Engineering; School of Planning, Architecture and Civil Engineering; School of Electronics, Electrical Engineering and Computer Science; School of Chemistry and Chemical Engineering and the School of Mathematics and Physics.

UK residents: fees plus maintenance
Other EU residents: fees only

A CAST studentship may also include a contribution from the industrial collaborating body.

Visit the School websites listed above for details concerning potential DEL CAST

Arts and Humanities Research Council (AHRC)

Awards are available for both Masters and Doctoral degrees in humanities subject areas.

Applicants should apply via Queen's for funding and should not apply directly to AHRC.

UK residents: fees plus maintenance
Other EU residents: fees only

Queen's School Funding Opportunities

Some Schools have funding available for postgraduate PhD or taught Masters courses.

North-South Postgraduate Scholarships

Scholarships are available for students undertaking a recognised Masters or the first year of a PhD programme (taught or research) in the other Irish jurisdiction.

Applicants from outside the EU

If you are applying to Queen's from outside the EU, you are advised to explore fully the funding opportunities for studying in the UK available from sources in your own country. Some closing dates are as early as a year before commencing studies, so please make sure to apply in good time.

Some of the main awards are listed:

Department for International Development (DFID) Shared Scholarship Scheme

This award is for specific one-year taught postgraduate courses. The award cover tuition fees, a maintenance grant and travel costs. Only students from developing Commonwealth countries are eligible to apply.

British Chevening Awards

  • The Foreign and Commonwealth Office funds a number of British Chevening scholaships for postgraduate study, mainly for one-year taught Masters degrees.
  • Candidates must apply directly to the University for admission before applying for a Chevening Scholarship. Contact the British Embassy, British High Commission or British Council Office in your own country.

Applicants from USA

If you are a US citizen, you are eligible to apply for the following awards tenable at Queen's

George J Mitchell Scholarships

Fulbright Scholarships

Mary McNeill Scholarship (for US and Canadian citizens undertaking MA Irish Studies

StudyPortals Tip: Students can search online for independent or external scholarships that can help fund their studies. Check the scholarships to see whether you are eligible to apply. Many scholarships are either merit-based or needs-based.

Testimonial Registration Module

The Global Study Awards: get funded with up to £10,000 to study abroad

Together with the ISIC Association and British Council IELTS, StudyPortals offers you the chance to receive up to £10000 to expand your horizon and study abroad. We want to ultimately encourage you to study abroad in order to experience and explore new countries, cultures and languages.