PhD in Quantum-Enhanced Algorithms for Discovering Sustainable Energy Materials

Technical University of Denmark; Kongens Lyngby; On-site; DKK 360,000 - 420,000; Full time

Job summary

The Technical University of Denmark invites applications for a PhD position focused on developing quantum-enhanced algorithms to predict excited-state properties of organic molecules. The project combines quantum chemistry, quantum computing and materials design, with international collaboration including IIT Bombay.

Two research stays at IIT Bombay are expected, plus interactions with HQC² researchers. The role includes teaching-related duties and supervision of student projects within DTU

Qualifications

• 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.
• Experience on the development of quantum computing algorithms for NISQ and/or early Fault Tolerant quantum computers.
• Experience with quantum computing software libraries like Qiskit or Pennylane.

Responsibilities

• Design computational methods for predicting excited-state properties, in particular algorithms suitable for 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, and discover sustainable energy materials.
• Disseminate the results in scientific articles and at conferences.
• Participate in group meetings and teaching-related activities at DTU Chemistry.

Skills

Mathematical background

Independent and proactive

English proficiency

Education

Master's degree (2-year) in Chemistry/Physics/Math/CS/QIS

Tools

Fortran

C/C++

Python

Qiskit

Pennylane

Job description

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.

Additional qualifications that are 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.

All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply.

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.

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. You can read more about career paths at DTU here.

Further information

Enquires about the position may be made to Professor Sonia Coriani, [e-mail]. You can read more about DTU Chemistry at www.kemi.dtu.dk, and about Coriani's group at https://www.kemi.dtu.dk/english/Research/Physical-Chemistry/sonia-coriani-group. 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.

DTU - For the benefit of society since 1829DTU 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.