PhD position: Machine Learning Crystal Defects for Quantum Technology

Friday 10 Jun 22

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Would you like to combine cutting edge machine learning models with electronic structure calculations to explore and discover new solid state platforms for quantum technologies?

The section for Computational Atomic-scale Materials Design (CAMD) at the Technical University of Denmark (DTU), is seeking an outstanding and highly motivated candidate for a PhD position within the area of high-throughput electronic structure calculations and machine learning of quantum point defects in crystalline solids. The project will be supervised by Prof. Kristian Thygesen, and is part of the recently established EU Marie Curie training network EUSpecLab – a collaboration between 23 universities and companies – that funds several PhD projects under the common theme of machine learning for (theoretical) spectroscopy.

As a PhD student within the EUSpecLab network, you will employ ab-initio methods to explore the electronic, optical, and magnetic properties of crystalline point defects with the goal of identifying novel systems for quantum technological applications such as single-photon light sources, quantum magnetic field sensors, and spin qubits. As part of the project, you will design and implement automated workflows for high-throughput characterization of defects and integrate them with machine learning algorithms to guide and accelerate the search for better defect systems. You will also be developing machine learning models to predict spectroscopic properties of crystal defects and thereby circumvent costly ab-initio calculations.

CAMD offers an international and scientifically stimulating working environment at the Department of Physics, DTU, located in the northern Copenhagen area. The section develops the GPAW electronic structure code, the Atomic Simulation Environment (ASE) as well as other open source software projects and databases. Substantial computational resources are available for the project through the DTU-supercomputer facility Niflheim.    

Your qualifications
You have obtained excellent grades in your Bachelor and Master educations and have a solid background in quantum mechanics and solid state physics. Preferably, you have basic knowledge of machine learning and experience with programming (in particular Python). Furthermore, you are highly motivated and willing to work in a team. Good communication skills in both spoken and written English, are a requirement. 

DTU and EUSpecLab – your new base and network
From your base at DTU, you will be part of a broad and dynamic network of PhD students, experienced researchers, and companies located in several EU countries with the common mission to develop and apply machine learning to accelerate and improve theoretical spectroscopy of materials.  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.

Approval and Enrolment of PhD Students
The scholarship is subject to academic approval, and the candidates will be enrolled at the Physics PhD School at DTU. For information about the general requirements for enrolment and the general planning of the scholarship studies, please see DTU's rules for the PhD education.

The assessment of the applicants will be made by Professor Kristian S. Thygesen.

Salary and terms of employment
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is for three years. The position is available from September 2022, but later starting dates are also possible.  

The work must be carried out at DTU.

You can read more about career paths at DTU here.

Application procedure
Your complete online application must be submitted no later than 7 July 2022 (Danish time). Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply online", 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

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.

Further information
Should you have any queries regarding the positions, please contact Professors Kristian S. Thygesen ( 

You can read more about CAMD at /

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.

Some recent publications from the Thygesen group of relevance to this PhD project:

Section for Computational Atomic-scale Materials Design
We carry out research in modern physics, especially in four main areas: sustainable energy, materials, quantum technology and biophysics. Our focus is both to acquire greater knowledge about basic scientific problems and to conduct research oriented towards use in societies and companies.

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 vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 13,400 students and 5,800 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.