PhD scholarship in theoretical chemistry, “Towards quantum-enhanced computational algorithms for discovering sustainable energy materials”

PhD scholarship in theoretical chemistry, “Towards quantum-enhanced computational algorithms for discovering sustainable energy materials” - DTU Chemistry

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 HQC² 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 sta