PhD Scholarship in Theoretical Chemistry at DTU Chemistry

About the opportunity

The PhD project focuses on developing 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. This collaborative effort between DTU Chemistry, DTU Energy Conversion and Storage, and the Indian Institute of Technology (IIT) Bombay is co-financed through a DTU Alliance PhD fellowship and the Novo Nordisk Foundation-funded Hybrid Quantum Chemistry on Hybrid Quantum Computers (HQC)% project. The student will spend three to six months conducting research at IIT Bombay.

Salary and benefits

• Full-time employment for a period of 3 years.
• Salary and appointment terms based on the collective agreement with the Danish Confederation of Professional Associations, with the allowance agreed upon with the relevant union.
• Access to a broad international network and expertise at the interface of quantum chemistry and quantum computing.
• Opportunity to undertake research stays at the Indian Institute of Technology Bombay (IIT Bombay) for 3 to 6 months.
• Relocation support resources, including a monthly free seminar on relocating to Denmark and starting as a PhD at DTU.

Who can apply?

• Must hold a two-year master's degree (120 ECTS points) or an equivalent degree in Chemistry (preferably with a focus on theoretical and computational chemistry), Physics, Mathematics, Computer Science, or Quantum Information Science.
• Highly motivated, able to work independently, and confident in both written and spoken English.
• Strong mathematical background and experience within quantum chemistry, computational spectroscopy, and programming in Fortran, C/C++, and/or Python is highly desirable.
• Experience in the development and implementation of correlated wavefunction methods of quantum chemistry (e.g., Coupled Cluster or multireference methods) is considered a boon.
• Experience with quantum computing algorithms for NISQ and/or early Fault Tolerant quantum computers, or software libraries like IBM's Qiskit or Pennylane, is an advantage.
• Open to all interested candidates regardless of age, gender, disability, race, religion, or ethnic background.

Required documents

• A letter motivating the application (cover letter).
• Curriculum vitae (CV).
• Grade transcripts and BSc/MSc diploma in English, including an official description of the grading scale.
• List of publications (if any), including the master's and bachelor's theses.
• List of up to three scientists with whom you have closely worked in past research, who may be contacted for references.

When to apply

• Applications must be submitted no later than November 6, 2026, at 23:59 Danish time.
• The position is available starting January 1, 2027, or as soon as possible thereafter.

How to apply

• Open the official application portal by clicking the 'Apply now' link.
• Fill out the online application form.
• Compile all required application materials into a single PDF file in English.
• Attach the single PDF file and submit the online application before the deadline.

Additional information

• The PhD student will participate in teaching-related activities at the Department of Chemistry, including the co-supervision of BSc and MSc student projects.
• As DTU works with research in critical technology subject to special security and export control rules, open-source background checks may be conducted on qualified candidates.
• Candidates may apply prior to obtaining their master's degree but cannot begin the PhD program before having officially received it.