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PhD Opportunities

Machine Learning for Nonlinear Spectroscopy

School of Mathematics and Physics | PHD
Reference Number
Application Deadline
25 February 2022
Start Date
1 October 2022


Overview Spectroscopic experiments are often the methods of first resort in understanding a material or chemical system, providing a rich array of information about the system’s physical and electronic structure and its dynamics. Nonlinear vibrational spectroscopy is exquisitely sensitive to the structure of the interface between two phases [1], but has the disadvantage that data collected experimentally is often difficult to interpret, with spectral features difficult to disentangle into microscopic motifs. On the other hand, these features can be disentangled using computer simulations, in which it is much easier to make microscopic changes to a system and see how these translate to the macro-scale. In this project, the student will combine highly accurate machine-learning approaches [2-4] with atomistic simulations to develop a methodology for calculating nonlinear spectra of aqueous systems with high accuracy.

The student will begin by building symmetry-adapted Gaussian process regression (SA-GPR) [2,5] models for the response of air-water surfaces to an applied electric field. These will be combined with ring-polymer molecular dynamics [6] simulations using high-order path integrals [4] to calculate the sum-frequency generation (SFG) spectrum of the air-water interface.

Having validated the methodology for this example interfacial system, the student will then apply their model to attempt a calculation of the SFG spectrum of water at other hydrophobic interfaces. Depending on the results of these tests, the model may be updated with new calculations. One of the final results of this project will be a model for the nonlinear optical response of water at a range of hydrophobic surfaces. With this model, the student will be able to interpret a wide range of experiments [7] and provide a microscopic point of view of results that hitherto are not fully understood.

Skills Gained
The student undertaking this project will gain a solid grounding in state-of-the-art methods in computational chemistry, including classical molecular dynamics, path integral dynamics and ab initio simulations. Further, they will gain experience with a number of machine-learning techniques for treating chemical and material systems.

[1] S. Roke, G. Gonella, Annu. Rev. Phys. Chem. 63, 353 (2012)
[2] V. L. Deringer, A. P. Bartók, N. Bernstein, D. M. Wilkins, M. Ceriotti, G. Csányi, Chem. Rev. 121, 10073 (2021)
[3] V. Kapil, D. M. Wilkins, J. Lan, M. Ceriotti, J. Chem. Phys. 152, 124194 (2020)
[4] S. Shepherd, J. Lan, D. M. Wilkins, V. Kapil, J. Chem. Phys. Lett. 12, 9108 (2021)
[5] A. Grisafi, D. M. Wilkins, G. Csányi, M. Ceriotti, Phys. Rev. Lett. 120, 036002 (2018)
[6] M. Rossi, M. Ceriotti, D. E. Manolopoulos, J. Chem. Phys. 140, 234116 (2014)
[7] E. Zdrali, Y. Chen, H. I. Okur, D. M. Wilkins, S. Roke, ACS Nano 11, 12111 (2017)

Project Summary

    Mode of Study

    Full-time: 3 years

    Apply now Register your interest

    Physics overview

    The scientific research within the School of Mathematics and Physics was highly rated in the 2014 REF peer-review exercise, with 70% of research being judged as internationally excellent or world-leading. Physics at Queen's is currently joint 6th in the UK for Research Intensity and has been voted 4th in the UK for teaching satisfaction.

    Physics research activity in the School is focused into five specific Research Centres; all members of academic staff belong to one of these Research Centres, listed below.

    Astrophysics (PhD/MPhil)
    Find out more below, or email Professor Mihalis Mathioudakis (

    Atomistic Simulation (PhD/MPhil)
    Find out more below, or email Dr Myrta Gruening (

    Nanostructured Media (PhD/MPhil)
    Find out more below, or email Dr Amit Kumar (

    Plasma Physics (PhD/MPhil)
    Find out more below, or email Professor Marco Borghesi (

    Theoretical Atomic, Molecular and Optical Physics (PhD/MPhil)
    Find out more below, or email Dr Alessandro Ferraro (

    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 years of full-time registration for PhD, or two years for MPhil (or part-time equivalent).

    Physics Highlights
    Career Development
    • Queen's graduates from Physics have secured employment through a number of companies such as Allstate, AquaQ Analytics, Citigroup, Deloitte, First Derivatives, PwC, Randox, Seagate, Teach First and UCAS. In addition, Belfast has been ranked as the world’s most business friendly small-medium sized city (Financial Times’ fDi Intelligence, 2018)
    World Class Facilities
    • Since 2014, the School has invested over £12 million in new world-class student and staff facilities. Maths and Physics students have their own teaching centre that opened in 2016, housing brand experimental physics laboratories, two large computer rooms plus a student interaction area with a new lecture theatre and study rooms. In addition to this, Northern Ireland has the lowest student cost of living in the UK (Which? University, 2018) and is over £5000 per year cheaper for students to live in Northern Ireland compared to London
    Internationally Renowned Experts
    • Queen's is joint 6th in the UK for Research Intensity for Physics and Astronomy (Complete University Guide 2021). The School has a continually growing international community of both undergraduate and postgraduate students and staff. Our research is conducted and recognised as excellent across the world. Staff are involved in cutting-edge research projects that span a multitude of fields.
    Key Facts

    • Students will have access to our facilities, resources and our dedicated staff. The School of Maths & Physics is one of the largest Schools in the University. Staff are involved in cutting-edge research that spans a multitude of fields.

    Course content

    Research Information

    Research Themes
    Astrophysics (PhD/MPhil)

    You’ll be involved in the search for distant supernovae and where they came from; study the asteroid and comet population in the Solar system; look for planets orbiting other stars in our Galaxy; study flares and other dynamic processes in the atmosphere of the Sun. You’ll have the opportunity to spend extensive periods at world-leading research centres such as the European Southern Observatory and NASA Goddard Space Flight Center.

    At Queen’s we lead major European consortia and are supported by a multi-million pounds portfolio of research grants from a range of sources, including the UK Science and Technology Facilities Council, the Royal Society, and European Union.

    Research Themes
    Atomistic Simulation (PhD/MPhil)

    Atomistic Simulation is the development and use of theoretical and computational methods to study structural, dynamical, and optical properties of molecules, liquids, solids and plasmas at the nanoscale. Computational experiments are used to interpret existing experimental data and to predict phenomena yet unobserved.

    You’ll study problems at the interfaces between condensed matter physics, materials science, chemistry, biology, and engineering. You’ll interact with laboratory-based colleagues at Queen's and internationally, addressing fundamental and/or practical questions, and you will develop and program novel simulation methodologies to model for instance, electronic excitations, optical properties of materials, and the interaction between electric currents, heat and light.

    Themes that are presently studied in the ASC include: non-linear optics in 2D materials, plasmonics, laser and ion-matter interactions, conduction in nanowires, aqueous Interfaces, nucleation, and crystallisation. Tools include time-dependent density-functional theory, many-body perturbation theory, classical molecular dynamics, Monte Carlo simulations and machine learning.

    Research Themes
    Centre for Nanostructured Media (PhD/MPhil)

    Human history is defined by the materials we use to underpin our technology: stone, bronze, iron, silicon. As a PhD student in the Centre for Nanostructured Media, you will be playing a part in the development of materials systems which will, in some way, define our technology for the future. How can this not be exciting ? You will seek to reveal the physics of material behaviour at the boundary of current global knowledge and, at the same time, become proficient in techniques for materials growth, patterning and characterisation that are highly valued in high-tech companies and commercial research institutions, as well as in academic research settings. Our laboratories are extremely well-equipped for international-level research and our links to other research teams throughout the world in both academia and industry are strong and you should expect to travel, should you wish to, as part of your PhD experience.

    Research Themes
    Plasma Physics (PhD/MPhil)

    Your research will involve identifying, and responding to, major contemporary issues within ionised matter physics, with major activities in laser- and electrically-produced plasmas, ultra-fast atomic and molecular physics and the interaction of ionising radiation and plasmas with matter, including biological systems. This research will employ local, national and international facilities, including some of the most powerful laser systems worldwide. You will also benefit from transferring your research findings into the industrial and medical sectors.

    Research Themes
    Theoretical Atomic, Molecular and Optical Physics (PhD/MPhil)

    You’ll contribute to a body of work with recent major developments including strong field laser interactions with atoms and molecules, quantum information processing, quantum optics, and quantum thermodynamics, antimatter interactions with atoms and molecules, electron scattering by very complex targets such as the iron peak elements, and by Rydberg atoms, quantum many-body physics, ultra-cold atomic systems, and simulation of their features, and foundations of quantum mechanics.

    Postgraduate research programmes within CNM provide experience and training in state-of-the art academic research: many of our research strands are world-leading, as evidenced by performance in REF2014. In addition, most of our postgraduate researchers are exposed to functional materials and photonics in major multinational companies.

    Prof Marty Gregg - School of Mathematics and Physics
    Career Prospects

    Alumni Success
    Many of our PhD graduates have moved into academic and research roles in Higher Education while others have progressed into jobs such as Data Scientist, Software Engineer, Financial Software Developer, IT Graduate Associate, Technology Consultant, Research Physicist, Telescope Operator and R&D Engineer.

    People teaching you

    Dr Amit Kumar
    Head of Research Centre - Centre for Nanostructured Media
    School of Maths and Physics

    Dr Connor Ballance
    Head of Centre - Centre for Theoretical and Atomic Molecular Physics
    School of Maths and Physics

    Dr Myrta Gruening
    Head of Research Centre - Atomistic Simulation Centre
    School of Maths and Physics

    Prof Marco Borghesi
    Head of Research Centre - Centre for Plasma Physics
    School of Maths and Physics

    Prof Mihalis Mathioudakis
    Head of Research Centre - Astrophysics Research Centre
    School of Maths and Physics

    Learning Outcomes

    Course structure



    Assessment processes for the Research Degree differ from taught degrees. Students will be expected to present drafts of their work at regular intervals to their supervisor who will provide written and oral feedback; a formal assessment process takes place annually.

    This Annual Progress Review requires students to present their work in writing and orally to a panel of academics from within the School. Successful completion of this process will allow students to register for the next academic year.

    The final assessment of the doctoral degree is both oral and written. Students will submit their thesis to an internal and external examining team who will review the written thesis before inviting the student to orally defend their work at a Viva Voce.


    Supervisors will offer feedback on draft work at regular intervals throughout the period of registration on the degree.


    Our world-class facilities support research and teaching across a diverse range of areas designed to fulfil specific activities. The School contains 4,700m2 of purpose-built laboratory space which includes the ANSIN materials research hub, the Ewald Microscopy Facility (EMF) and the Taranis laser facility. The Teaching Centre (opened in 2016) includes experimental physics laboratories, two large computer rooms and plenty of student study and interaction space. Our laboratories and equipment are looked after by a dedicated team of technicians and are used by our researchers, students and industry.

    Entrance requirements

    The minimum academic requirement for admission to a research 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 of Mathematics and Physics.

    International Students

    For information on international qualification equivalents, please check the specific information for your country.

    English Language Requirements

    Evidence of an IELTS* score of 6.0, with not less than 5.5 in any component, or an equivalent qualification acceptable to the University is required. *Taken within the last two years

    International students wishing to apply to Queen's University Belfast (and for whom English is not their first language), must be able to demonstrate their proficiency in English in order to benefit fully from their course of study or research. Non-EEA nationals must also satisfy UK Visas and Immigration (UKVI) immigration requirements for English language for visa purposes.

    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 degree programme, INTO Queen's University Belfast offers a range of English language courses. These intensive and flexible courses are designed to improve your English ability for admission to this degree.

    Tuition Fees

    Northern Ireland (NI) 1 £4,596
    Republic of Ireland (ROI) 2 £4,596
    England, Scotland or Wales (GB) 1 £4,596
    EU Other 3 £23,850
    International £23,850

    1 EU citizens in the EU Settlement Scheme, with settled or pre-settled status, are expected to be charged the NI or GB tuition fee based on where they are ordinarily resident, however this is provisional and subject to the publication of the Northern Ireland Assembly Student Fees Regulations. Students who are ROI nationals resident in GB are expected to be charged the GB fee, however this is provisional and subject to the publication of the Northern Ireland Assembly student fees Regulations.

    2 It is expected that EU students who are ROI nationals resident in ROI will be eligible for NI tuition fees. The tuition fee set out above is provisional and subject to the publication of the Northern Ireland Assembly student fees Regulations.

    3 EU Other students (excludes Republic of Ireland nationals living in GB, NI or ROI) are charged tuition fees in line with international fees.

    All tuition fees quoted are for the academic year 2021-22, and relate to a single year of study unless stated otherwise. Tuition fees will be subject to an annual inflationary increase, unless explicitly stated otherwise.

    More information on postgraduate tuition fees.

    Physics costs

    Depending on the area of research chosen there may be extra costs which are not covered by tuition fees.

    Additional course costs

    All Students

    Depending on the programme of study, there may also be other extra costs which are not covered by tuition fees, which students will need to consider when planning their studies . Students can borrow books and access online learning resources from any Queen's library. If students wish to purchase recommended texts, rather than borrow them from the University Library, prices per text can range from £30 to £100. Students should also budget between £30 to £100 per year for photocopying, memory sticks and printing charges. Students may wish to consider purchasing an electronic device; costs will vary depending on the specification of the model chosen. There are also additional charges for graduation ceremonies, and library fines. In undertaking a research project students may incur costs associated with transport and/or materials, and there will also be additional costs for printing and binding the thesis. There may also be individually tailored research project expenses and students should consult directly with the School for further information.

    Bench fees

    Some research programmes incur an additional annual charge on top of the tuition fees, often referred to as a bench fee. Bench fees are charged when a programme (or a specific project) incurs extra costs such as those involved with specialist laboratory or field work. If you are required to pay bench fees they will be detailed on your offer letter. If you have any questions about Bench Fees these should be raised with your School at the application stage. Please note that, if you are being funded you will need to ensure your sponsor is aware of and has agreed to fund these additional costs before accepting your place.

    How do I fund my study?

    1.PhD Opportunities

    Find PhD opportunities and funded studentships by subject area.

    2.Funded Doctoral Training Programmes

    We offer numerous opportunities for funded doctoral study in a world-class research environment. Our centres and partnerships, aim to seek out and nurture outstanding postgraduate research students, and provide targeted training and skills development.

    3.PhD loans

    The Government offers doctoral loans of up to £26,445 for PhDs and equivalent postgraduate research programmes for English- or Welsh-resident UK and EU students.

    4.International Scholarships

    Information on Postgraduate Research scholarships for international students.

    Funding and Scholarships

    The Funding & Scholarship Finder helps prospective and current students find funding to help cover costs towards a whole range of study related expenses.

    How to Apply

    Apply using our online Postgraduate Applications Portal and follow the step-by-step instructions on how to apply.

    Find a supervisor

    If you're interested in a particular project, we suggest you contact the relevant academic before you apply, to introduce yourself and ask questions.

    To find a potential supervisor aligned with your area of interest, or if you are unsure of who to contact, look through the staff profiles linked here.

    You might be asked to provide a short outline of your proposal to help us identify potential supervisors.