Up to two PhD students with focus on computational materials exploration at extreme conditions within the Theoretical Physics Division

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We are looking for up to two PhD students to join the ERC Starting Grant Project: Understanding material synthesis conditions and complexity at high pressure (UNMASCC-HP). The positions will be located in the Physics at Extreme Conditions Unit within the Theoretical Physics Division at Linköping University.

Finding sustainable materials with advanced and technologically relevant properties fulfilling the UN sustainability goals and optimising our energy production, transport, and usage is one of the main tasks of today’s science community. A wide range of materials with the necessary functionalities can be synthesised under extremely high pressures of up to several megabars (i.e., millions of times the atmospheric pressure) and temperatures of thousands of Kelvin, but their outstanding properties or even phase stability often vanishes under decompression to ambient conditions. The goal of this project is to understand stability ranges and synthesizability conditions of high-pressure high-temperature formed materials, with the aim of searching for next-generation materials that retain functional properties under decompression or are even directly synthesizable at ambient conditions.

To achieve this goal we will use density functional theory based calculations, machine learning based techniques and work in close collaboration with an international network of theorists, computational scientists and experimentalists at LiU within the theoretical physics division, the International Interdisciplinary Laboratory for Advanced Functional Materials (AFM), as well as the Visualisation Center and internationally with the University of Edinburgh, the University of Bayreuth and more. More information about recent projects can be found here.

Your work assignments

The work as a PhD student includes independent work and close collaboration with other researchers and students from a variety of disciplines, including theoretical, computational and experimental physics and chemistry. You will take part in our joint seminars, other research group activities as well as visits to our collaborators and international scientific conferences.

Within the main research project your tasks can vary depending on background and personal interest. In general, the topics are:

• Density functional theory based calculations of material properties for new experimentally synthesized materials in collaboration with experimental colleagues as well as predictions of new crystal structures.
• Method development (theory and programming) with respect to stability and property predictions based on density-functional theory calculations as well as machine learning techniques.
• Theoretical description of high-pressure synthesized materials and their stability as well as exploring decompression paths towards industrially relevant pressure and temperature conditions.

As a PhD student, you devote most of your time to doctoral studies and the research projects of which you are part. Your work may also include teaching or other departmental duties, up to a maximum of 20% of full-time.

Your qualifications

A requirement for the position is a Master’s level degree in Theoretical or Computational Physics, Material Science, Chemistry or equivalent with a minimum of 240 credits, at least 60 of which must be in advanced courses in physics, materials science and/or materials chemistry. Documented experience with computer simulations will be evaluated strongly beneficial. Alternatively, you have gained essential corresponding knowledge in another way. A transcript showing courses and grades should be included with the application. The position is not meant for those with substantially more experience, e.g., already having a doctoral degree.

A requirement for the position is documented experience with programming in the programming language Python as well as basic UNIX experience. Programming experience in other languages and in particular with machine learning frameworks and GPU-acceleration (e.g. JAX, Torch) are meriting. The application should include a description of the level of programming in general, and specifically in Python, with concrete examples of attended courses and software that the applicant has written or contributed to. Contributions to publicly available program code (e.g., in open source projects) are meriting, and if available, links to such contributions should be included in the application.

Of particular merit is (at last basic) knowledge in crystallography and crystal chemistry. Documentation of this experience must be included in the application.

Since research and collaborations are conducted in English, strong proficiency in written and verbal English communication are a requirement. The ability to teach in Swedish is beneficial but not necessarily required. Interest in learning Swedish during the appointment will be strongly supported.

The applicants are expected to provide a letter of intent (max 1 Page, 11pt) as well as a half page summary (plus max. one figure) of their master thesis project written in English. In the letter of intent, specify your research interest with respect to the topics outlined above and highlight the relation with your studies and other experience.

Your workplace

The position(s) will be located within the Physics at Extreme Conditions Unit within the Theoretical Physics Division. You will be working in strong collaboration with the Materials Design and Informatics Unit lead by Rickard Armiento, but also other researchers within the Theoretical Physics Division as well as local and international experimental collaborators. You will work with the most advanced high-performance computing infrastructures (e.g. the Berzelius, DARDEL and LUMI supercomputer).

The employment

When taking up the post, you will be admitted to the program for doctoral studies. More information about the doctoral studies at each faculty is available at Doctoral studies at Linköping University

The employment has a duration of four years’ full-time equivalent. You will initially be employed for a period of one year. The employment will subsequently be renewed for periods of maximum duration two years, depending on your progress through the study plan. The employment may be extended up to a maximum of five years, based on the amount of teaching and departmental duties you have carried out. Further extensions can be granted in special circumstances.

Starting date by agreement.

Salary and employment benefits

The salary of PhD students is determined according to a locally negotiated salary progression. The position comes with employment benefits, e.g. financial support for preventive health care, reimbursement of prescription medicine costs up to the high-cost threshold, and more.

More information about employment benefits at Linköping University is available here.

Union representatives

Information about union representatives, see Help for applicants.

Application procedure

Apply for the position by clicking the “Apply” button below. Your application must reach Linköping University no later than 2 April, 2024.

Applications and documents received after the date above will not be considered.

We welcome applicants with different backgrounds, experiences and perspectives - diversity enriches our work and helps us grow. Preserving everybody's equal value, rights and opportunities is a natural part of who we are. Read more about our work with: Equal opportunities.




We look forward to receiving your application!





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