Vacancy Type/Job category
£32,348 - £42,155 per annum
University of Warwick, Coventry
Fixed-term contract for up to 36 months staring on 1 February 2023 or soon thereafter, 1.0 FTE.
We are looking for a postdoctoral researcher to join a project on “Machine learning accelerated simulation of plasmonic photocatalysis” in the group of Prof. Reinhard Maurer in the Department of Chemistry at the University of Warwick. In this role you will work on a curiosity-driven project, towards developing novel machine learning representations of electronic structure to enable hitherto unfeasible molecular and quantum dynamics simulations. By combining machine-learning methods, nonadiabatic dynamics methods, and Density Functional Theory, the project will develop a first principles-based simulation framework for the description of light and electron-driven reaction dynamics in heterogeneous catalysis and photocatalysis.
The project takes place in a large and vibrant interdisciplinary research group and will provide you with space and resources for your personal career and profile development, combining method development, application to real- world problems, and collaboration with experimental groups. Your project will complement ongoing work by other members in the group working towards common goals. The contract is for a fixed term of up to 36 months.
Who we are: In the Maurer group at Warwick, we aim to develop computational simulation methodology to study quantum phenomena at surfaces with applications ranging from plasmonic catalysis, to nanotechnology, and electrochemistry. Our goal is to combine electronic structure theory, molecular and quantum dynamics methodology, and machine learning methods to achieve an accurate yet computationally feasible description of complex phenomena at solid/gas and solid/liquid interfaces. The currently 15 members of the group come from diverse backgrounds in chemistry, mathematics, and physics, and foster a collaborative and supportive work environment. The group is one of seven computational chemistry groups and part of an interdepartmental computational materials research community spanning the Chemistry, Physics, and Engineering departments.
Who you are: You might have a background in computational chemistry/physics, theoretical condensed matter physics, computer science, or a similar field. You love working on hard problems that live at the boundary of theoretical method and computational software development. You enjoy working in a team where you contribute your expertise and skill set to deliver an ambitious research vision and where you can contribute to the training of PhD and Master's students. You are excited about opportunities to communicate with international collaborators across disciplinary and cultural boundaries.
If you have not yet been awarded your PhD but are near submission or have recently submitted your PhD, any offers of employment will be made as Research Assistant on level 5 of the University grade structure (£31,411). Upon successful award of your PhD and evidence of this fact, you will be promoted to Research Fellow on the first point of the level 6 of the University grade structure (£32,348).
Interview Date: TBC.
The post holder will undertake research to support the work of the research group and the department and develop and enhance its reputation, both internally and externally. Work with project members in the successful execution of the project and fulfil other duties commensurate with the nature, level of responsibility, and grading of this post.
DUTIES & RESPONSIBILITIES
1. Conduct individual and collaborative research projects.
2. Write up research work for publication.
3. Continually update own knowledge and understanding in field or specialism and translate knowledge of advances in the subject area into research activity.
4. May contribute to preparing proposals and applications to external bodies, e.g. for funding and contractual purposes, to support a developing research agenda.
5. May present information on research progress and outcomes to bodies supervising research, e.g. steering groups.
6. Present complex information (orally and in writing) and material of relevant research results at both national and international academic meetings.
7. Contribute to the research environment within the Maurer research group by supporting students and by engaging in regular group activities, such as group meetings and journal clubs.
8. Assist in the supervision of student projects and the development of student research skills.
9. Support departmental teaching efforts at an appropriate level.
10. To act with professionalism at all times and show respect to their colleagues and to understand and adhere to the University's value of dignity at work; they are also expected to work collegially and to support all the teams with which they have contact in achieving the University's objectives.
11. Any other duties commensurate with the grade and level of responsibility of this post, for which the post holder has the necessary experience and/or training.
The duties and responsibilities outlined are not intended to be an exhaustive list but rather to provide guidance on the main aspects of the post. The post- holder will be required to be flexible in their duties.
The Person Specification focuses on the knowledge, skills, experience and qualifications required to undertake the role effectively. This is measured by (a) Application Form, (b) Test/Exercise, (c) Interview, (d) Presentation.
Essential Criteria 1
Hold, or about to attain, a PhD or equivalent in a relevant scientific discipline (e.g. chemistry, physics, materials science). (a, c)
Essential Criteria 2
Proven ability in research and evidence of quality research output in a relevant field. (a, c)
Essential Criteria 3
Excellent knowledge of a range of theoretical and computational methods in quantum chemistry or condensed matter physics with relevance to the project. (a, c, d)
Essential Criteria 4
Good programming skills. (a, c, d)
Essential Criteria 5
Previous experience with machine-learning methods and/or high-dimensional interpolation methods. (a, c, d)
Essential Criteria 6
Ability to communicate complex scientific results effectively. (d)
Essential Criteria 7
Ability to initiate, plan, organise, implement, and deliver research work to tight deadlines. (a, c)
Essential Criteria 8
Ability to work both independently and as part of a team on complex research programmes. (a, c)
Essential Criteria 9
Ability or potential to contribute to the development of funding proposals in order to generate external funding to support research projects. (a, c)
Essential Criteria 10
An understanding of equal opportunity issues as they may impact on areas of research content. (a, c)
Essential Criteria 11
Ability to fulfil any other duties commensurate with the nature, level of responsibility and grading of this post, as required. (a, c)
Essential Criteria 12
An ability to work collaboratively and effectively with academic and administrative colleagues, and with colleagues outside the University to promote collegiality. (a, c)
Desirable Criteria 1
Previous experience in the application of nonadiabatic molecular dynamics, mixed quantum-classical dynamics, or quantum dynamics methods. (a, c, d)
Desirable Criteria 2
Publication track record in relevant journals. (a, c)
Desirable Criteria 3
Previous experience in theoretical method development. (a, c, d)
Recent relevant publications for this project include:
· K. T. Schütt, M. Gastegger, A. Tkatchenko, K.-R. Müller, R. J. Maurer, Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions, Nature Commun. 10, 5024 (2019)
· Y. Zhang, R. J. Maurer, B. Jiang, Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals, J. Phys. Chem. C 124, 186–195 (2020)
· J. Westermayr, R. J. Maurer, Physically inspired deep learning of molecular excitations and photoemission spectra, Chem. Sci. 12, 10755-10764 (2021)
· L. Zhang et al., Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models, npj Computational Materials 8, 158 (2022)
Further details can be found on the Maurer research group webpage at Warwick
For informal inquiries, please email Prof. Reinhard Maurer at firstname.lastname@example.org
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For further information about the department, please visit the departmental website.
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What we offer We will provide you with a great range of benefits, which include an attractive pension scheme, or 30 days' holiday plus Christmas closure, excellent learning and development opportunities, and savings on a wide range of products and services. We offer a generous maternity/paternity/adoption/parental leave policy, onsite childcare facilities. We recognise the importance of a healthy work/life balance and offer you access to flexible working, for more information visit our Rewards and Benefits webpage. We also have an excellent relocation package; to assess whether you may be entitled, please see details on the following page.
Athena SWAN Silver Award We are committed to supporting staff to achieve their potential. Both the Department of Chemistry and the University of Warwick hold Athena SWAN silver awards, a national initiative that recognises the advancement of gender equality, representation, progression, and success for all in academia. We provide a welcoming and inclusive working and learning environment, recognising that everyone is different in a variety of visible and non-visible ways, and that those differences are to be recognised, respected, and valued. We welcome applications from individuals who identify with any of the protected characteristics defined by the Equality Act 2010. We are supportive of staff with caring responsibilities.
Warwick is committed to building an organisation of mutual respect and dignity, promoting a welcoming, diverse and inclusive working and learning environment. We recognise that everyone is different in a variety of visible and non-visible ways, and that those differences are to be recognised, respected, and valued. Where possible, we go beyond legislation to provide a place where everyone can thrive, supporting all staff to achieve their full potential. We aspire to remove economic, social and cultural barriers that may otherwise prevent people from succeeding.
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14 Dec 2022