Advertised as “PhD scholarship in theoretical chemistry, “Towards quantum-enhanced computational algorithms for discovering sustainable energy materials” - DTU Chemistry”
Computational Materials DesignQuantum ChemistryQuantum ComputingSustainable Energy MaterialsTheoretical Chemistry
Useful technologies
CC++FortranPennyLanePythonQiskit
Required qualifications
Field of studyChemistry, Computer Science, Mathematics, Physics, Quantum Information Science (or related)
Study levelMaster's
Original posting
The project focuses on the development of next-generation quantum-enhanced algorithms for predicting the electronic excited-state properties of organic molecules. By integrating quantum chemistry, quantum computing, and computational materials design, the project aims to enable the efficient screening and discovery of sustainable materials for solar energy conversion and other clean-energy technologies. The PhD project is a collaborative effort between Sonia Coriani (DTU Chemistry, principal supervisor), Piotr de Silva (DTU Energy Conversion and Storage, co-supervisor), and Achintya Kumar Dutta (IIT Bombay, co-supervisor), and is cofinanced through a DTU Alliance PhD fellowship and the Novo Nordisk Foundation-funded Hybrid Quantum Chemistry on Hybrid Quantum Computers (HQC)² project.
As part of the Alliance partnership, the PhD student is expected to spend two research stays of approximately three months each (or one stay of 6 months) at the Indian Institute of Technology Bombay, working under the supervision of Achintya Kumar Dutta and collaborating closely with a PhD student based at IIT Bombay. The project will also involve close interaction with the research teams associated with the (HQC)² project, providing access to a broad international network and expertise at the interface of quantum chemistry and quantum computing.
Responsibilities and qualifications
Design computational methods for predicting excited-state properties, in particular algorithms suitable for Noisy Intermediate-Scale Quantum (NISQ) and Early fault-tolerant quantum computers.
Generate high-quality benchmark datasets
Implement computational software and workflows
Use developed algorithms to: screen candidate organic molecules, support inverse molecular design, discover sustainable energy materials for next-generation solar-energy technologies
Disseminate the results of the research in scientific articles and at conferences
Participate in the group meetings and activities
Teaching-related activities at the Department of Chemistry, Technical University of Denmark, including (co)supervision of BSc and MSc student projects
The following additional qualifications are considered as a boon:
Solid mathematical background and experience within quantum chemistry, computational spectroscopy and programming in Fortran and/or C/C++ and/or Python
Experience in the development and implementation of correlated wavefunction methods of quantum chemistry, for instance Coupled Cluster or multireference methods.
Experience on the development of quantum computing algorithms for NISQ and/or (early) Fault Tolerant quantum computers
Experience with quantum computing software libraries like IBM’s Qiskit or Pennylane
Equally important, you are highly motivated, able to work independently and confident in both written and spoken English. You strive towards scientific excellence, are ambitious and hard working. You enjoy collaborating with others from diverse backgrounds as well as supporting more junior group members. Only applicants, who seek to be among the brightest in their field and do science at the highest international level, will be considered
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, in either Chemistry (preferably with a focus on theoretical and computational chemistry), Physics, Mathematics, Computer Science, or Quantum Information Science.
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 a panel composed by Prof. Coriani, Prof. De Silva and Assoc. Prof. Kumar Dutta.
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. The allowance will be agreed upon with the relevant union.
The period of employment is 3 years. The position is a full-time position.
The position is available with start on January 1, 2027 or as soon as possible after 01/01/2027.
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 6 November 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), including the master and bachelor theses
List of up to three scientists with whom you have closely worked in your past research, whom we may contact for references
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.
DTU Chemistry is an internationally leading institute with research and teaching in the main areas of chemistry: physical (incl. theoretical/computational), biophysical, organic and inorganic chemistry. Academic excellence, innovation and entrepreneurship are core to its research activities, and drivers of academic and industrial collaborations, spinouts, and high impact publications. The Department has a long-standing tradition of training PhD students and Postdoc fellows who move on to successful careers within academia and industry.
The department actively contributes to both basic chemical research and applied research in energy, pharmaceuticals, catalysis and materials. Strong relationships exist with neighbouring areas such as physics, nanotechnology, biochemistry, including collaboration with industry and universities at home and abroad. Many research projects are also closely linked to applications. The institute has approx. 180 employees.
DTU – For the benefit of society since 1829 DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.
PhD Scholarship in Theoretical Chemistry at DTU Career Site — BranchFactor