PhD scholarship in Atomistic Modelling of Magnetically Activated Moiré Supe at Danmarks Tekniske Universitet

Kongens Lyngby, Capital Region of Denmark, Denmark -

Full Time

Start Date

Immediate

Expiry Date

25 May, 26

Salary

0.0

Posted On

24 Feb, 26

Experience

0 year(s) or above

Remote Job

Yes

Telecommute

Yes

Sponsor Visa

Skills

Atomistic Modelling, Magnetism, Electrocatalysis, Density Functional Theory, Ab-initio Molecular Dynamics, Machine Learning, Force Fields, AI-Enhanced Modelling, Superlattices, Computational Physics, Materials Science, Theoretical Chemistry, Multiscale Modelling, Autonomous Workflows, English Communication, Independent Work

Industry

Research Services

Description

The section for Autonomous Materials Discovery (AMD) at DTU Energy is looking for an outstanding candidate for a PhD scholarship within the field of atomic scale modelling of magnetic superlattices for tuneable electrocatalysis. Responsibilities and qualifications For centuries, researchers have worked on improving electrocatalytic reactions following different approaches, which include manipulating the catalyst or applying external factors. Despite this, there is a lack of understanding of the complex phenomena happening at the electrochemical interface under a magnetic field. To advance this, you will break new ground in establishing an AI-enhanced modelling framework to disclose fundamental mechanisms coupling twist angles in 2D bilayer heterostructures, magnetism and catalysis. To do so, you will combine atomistic simulations (density functional theory and ab-initio molecular dynamics simulations) with new machine learning models to parameterize machine learning force fields able to extend the length scale of the simulations and, at the same time, accurately describe the subtle interaction between local magnetism and catalytic mechanisms. Furthermore, you will use this knowledge to suggest new ways to optimise catalytic reactions. Overall, you will contribute to the development of AI-enhanced autonomous workflows for interface. These implementations will be general and will be applied to core technologies of the department, e.g., batteries and catalysts. The project includes collaboration with experimentalists at DTU, who will verify the computational predictions as well as international collaborations with the University of Pavia (Italy) and Paul Scherrer Institute, Switzerland. The AMD section is a leading group in combining multiscale modelling techniques, machine learning methods, and self-driving laboratories to accelerate the discovery of novel materials for energy applications. You will work in a highly collaborative and interdisciplinary environment, which comprises, among others, experts with backgrounds in physics, chemistry, materials, and computer science. The section comprises four PIs and approximately 25 PhD students and postdocs. Qualifications: • Good communication skills in English, both written and spoken. • Be able to work independently and take responsibility for progress and quality of projects. • Proved expertise in computational/theoretical physics, chemistry, materials science and related areas. • Proved expertise in materials modelling is required. You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree. Approval and Enrolment The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU's rules for the PhD education. Assessment The assessment of the applicants will be made by: Head of Section, Professor Ivano E. Castelli and Ass. Prof. Arghya Bhowmik. We offer DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility. Salary and appointment terms The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations (AC). The allowance will be agreed upon with the relevant union. The period of employment is 3 years. The workplace is DTU Lyngby Campus. The employment is expected to start 1 August 2026, or according to mutual agreement. You can read more about career paths at DTU here. Further information Further information may be obtained from Prof. Ivano E. Castelli at ivca@dtu.dk You can read more about the Department of Energy Conversion and Storage and the Section for Autonomous Materials Discovery at www.energy.dtu.dk If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU. Application procedure Your complete online application must be submitted no later than 24 March 2026 (23:59 Danish time). Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file. The file must include: A letter motivating the application (cover letter) Curriculum vitae Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale List of publications (if any) indicating scientific highlights List of References (at least two) You may apply prior to obtaining your master's degree but cannot begin before having received it. Applications received after the deadline will not be considered. All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply. As DTU works with research in critical technology, which is subject to special rules for security and export control, open-source background checks may be conducted on qualified candidates for the position. The Department of Energy Conversion and Storage (DTU Energy) focuses on research and development of functional materials, components, and systems for sustainable energy technologies. The technologies include fuel cells, electrolysis, power-to-x, batteries, and carbon capture. The research is based on strong competences on electrochemistry, atomic scale and multi-physics modelling, autonomous materials discovery, materials processing, and structural analyses. We also focus on educating engineering students at all levels, ranging from BSc, MSc, PhD to lifelong learning students. We have about 300 dedicated employees. Read more about us at www.energy.dtu.dk Technology for people DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

Responsibilities

The candidate will establish an AI-enhanced modelling framework to understand mechanisms coupling twist angles in 2D bilayer heterostructures, magnetism, and catalysis using atomistic simulations and machine learning models. This knowledge will be used to suggest optimizations for catalytic reactions and contribute to developing AI-enhanced autonomous workflows for interfaces.