PhD scholarship in Hybrid Quantum Algorithms for Computational X-ray Spectroscopy on Noisy-Intermediate Scale and Early-Fault-Tolerant Quantum Compute

Funded by the Danish e-Infrastructure Cooperation - DeiC National Quantum Algorithm Academy, we have an opening for a three-year PhD position in the group of Professor Sonia Coriani at DTU Chemistry to work on the development of quantum algorithms tailored to noisy-intermediate scale (NISQ) and early-fault-tolerant (EFTQC) devices for the computation of core-level spectra.

Responsibilities and qualifications

The project will combine insights from quantum linear response theory, Krylov subspace methods, quantum phase estimation variants, and time domain correlation function techniques. The ultimate goal is to build computational frameworks capable of predicting X-ray spectra with an accuracy sufficient to support experiments in materials and life science, catalysis, and molecular chemical physics in general, while operating within the constraints of near term and emerging quantum hardware. In the long term, this can accelerate materials discovery workflows (design of batteries, catalysts, photovoltaics) and the interpretation of X-ray experiments probing the photophysics and photochemistry of functional molecules in life science.

The project is directly aligned with the Danish quantum vision by providing the algorithms and use-cases to run on forthcoming machines such as Magne.

The project is at the interface of quantum computing and quantum chemistry and is carried out in close collaboration with the research groups of Dr. Karl Michael Ziems (University of Southampton/DTU), Prof. Stephan A. Sauer (University of Copenhagen) and Prof. Jacob Kongsted (University of Southern Denmark). It is expected that the PhD student will spend their secondment at the University of Southampton, UK, with Dr. K.M. Ziems.

Responsibilities

• Development and application of quantum algorithms for computational X-ray spectroscopy on simulators and on Noisy-Intermediate Scale and Early-Fault-Tolerant Quantum Computers
• Dissemination of the results of the research in scientific articles and at conferences
• Participation 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

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.

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

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, Dr. Karl Michael Ziems, Prof. Sauer and Prof. Kongsted.

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 and must start at latest 1 December 2026.

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