PhD in Quantum Simulations for Electronic Structure Calculations in Molecules and Materials

Faculteit/Dienst:  Faculteit der Natuurw., Wiskunde & Informatica
Opleidingsniveau:  Master
Functie type:  Promotieplaats
Sluitingsdatum:  30 april 2024
Vacaturenummer:  12766



Do you have a passion for computational chemistry and are eager to employ quantum computing methods to study complex chemical systems?


The Computational Science Lab within in the Informatics Institute is offering a PhD position focusing on the design, implementation, and validation of electronic structure calculations on current and forthcoming quantum computing hardware. You will not only design quantum software for such applications, but also test these on quantum emulators and actual quantum computers. For the latter you will collaborate with supercomputer centers in Germany that are currently deploying such systems as accelerators for current (petascale) and future (exascale) supercomputing systems.


The research will be carried out in collaboration with the Computational Chemistry group, embedded in the Van ‘t Hoff Institute for Molecular Sciences (HIMS), of the University of Amsterdam and with the Centre for Computational Science at the University College London.


The offered position will also be linked to QuSoft, the Dutch research center for quantum software & technology.


What are you going to do?


The aims of your project are to:

  1. Implement and validate quantum chemical modelling on current and future quantum computing hardware. This may include, but is not limited to, the Variational Quantum Eigensolver (VQE) [1], Dissipative Quantum Eigensolver (DQE) [2], Quantum Imaginary Time Evolution (QITE) [3] and Quantum Phase Estimation (QPE) [4] algorithms. The central question is where does potential advantage lie? Linear-depth ansätze may be implemented efficiently in hardware but do not respect system symmetries and are thus prone to barren-plateaus. On the other hand, ansätze retain correct symmetry while the circuit depth is system-dependent. We seek to locate a ‘sweet-spot’ application domain in near-term quantum computers whereby we might surpass classical capabilities.
  2. Develop and implement a hybrid quantum/classical computing environment that embeds the quantum computing of high-level electronic structure model in classical computing of medium-level (DFT) electronic structure model of the environment; for example, one might advance and subsequently apply the projection-based embedding work of Ralli, Williams and Coveney [5]. This is wrapped in a setting that allows for molecular dynamics or Monte Carlo sampling of temporal and/or spatial fluctuations to account for thermal fluctuations and transport processes. The application area includes (bio)catalysis that involves metal-based compounds in a complex fluctuating environment such as proteins or solvents.


The software implementation will build on existing packages such as Qiskit Nature and Symmer for quantum computing of high-precision electronic structure models and the CP2K code for molecular dynamics/Monte Carlo sampling of DFT-based models.



  1. Peruzzo, Alberto et al. "A variational eigenvalue solver on a photonic quantum processor." Nature communications 5.1 (2014): 4213.
  2. Cubitt, Toby S. "Dissipative ground state preparation and the Dissipative Quantum Eigensolver." arXiv preprint arXiv:2303.11962 (2023).
  3. Motta, Mario, et al. "Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution." Nature Physics 16.2 (2020): 205-210.
  4. O’Brien, Thomas E., Brian Tarasinski, and Barbara M. Terhal. "Quantum phase estimation of multiple eigenvalues for small-scale (noisy) experiments." New Journal of Physics 21.2 (2019): 023022.
  5. Alexis Ralli, Michael Williams de la Bastida, and Peter V. Coveney, A scalable approach to quantum simulation via projection-based embedding." Phys. Rev. A 109, 022418


Relevant URLs


What do you have to offer?


Your experience and profile:

  • a first masters degree or equivalent in computational science, computer science, chemistry, physics, applied mathematics, materials science or an allied field
  • research experience in any one or more of quantum computing, computational physics and chemistry or high performance computing
  • proven programming expertise and experience
  • motivation and ambition to work in a challenging, interdisciplinary and international research field.
  • a good command of English


Our offer 


A temporary contract for 38 hours per week for the duration of 4 years (the initial contract will be for a period of 18 months and after satisfactory evaluation it will be extended for a total duration of 4 years). The preferred starting date is as soon as possible. This should lead to a dissertation (PhD thesis). We will draft an educational plan that includes attendance of courses and (international) meetings. We also expect you to assist in teaching undergraduates and master students.


The gross monthly salary, based on 38 hours per week and dependent on relevant experience, ranges between € 2,770 in the first year to € 3,539 in the last year (scale P). UvA additionally offers an extensive package of secondary benefits, including 8% holiday allowance and a year-end bonus of 8.3%. The UFO profile PhD Candidate is applicable. The Collective Labour Agreement of Universities of the Netherlands is applicable.


Besides the salary and a vibrant and challenging environment at Science Park, we offer you multiple fringe benefits:

  • 232 holiday hours per year (based on fulltime) and extra holidays between Christmas and 1 January;
  • Multiple courses to follow from our Teaching and Learning Centre;
  • A complete educational program for PhD students;
  • Multiple courses on topics such as leadership for academic staff;
  • Multiple courses on topics such as time management, handling stress and an online learning platform with 100+ different courses;
  • 7 weeks birth leave (partner leave) with 100% salary;
  • Partly paid parental leave;
  • The possibility to set up a workplace at home;
  • A pension at ABP for which UvA pays two third part of the contribution;
  • The possibility to follow courses to learn Dutch;
  • Help with housing for a studio or small apartment when you’re moving from abroad.


Are you curious to read more about our extensive package of secondary employment benefits, take a look here.


About us


The University of Amsterdam (UvA) is the Netherlands' largest university, offering the widest range of academic programmes. At the UvA, 42,000 students, 6,000 staff members and 3,000 PhD candidates study and work in a diverse range of fields, connected by a culture of curiosity.


The Faculty of Science (FNWI) has a student body of around 8,000, as well as 1,800 members of staff working in education, research or support services. Researchers and students at the Faculty of Science are fascinated by every aspect of how the world works, be it elementary particles, the birth of the universe or the functioning of the brain.


The mission of the Informatics Institute (IvI) is to perform curiosity-driven and use-inspired fundamental research in Computer Science. The main research themes are Artificial Intelligence, Computational Science and Systems and Network Engineering. Our research involves complex information systems at large, with a focus on collaborative, data driven, computational and intelligent systems, all with a strong interactive component.


Want to know more about our organisation? Read more about working at the University of Amsterdam.


Any questions?


Do you have any questions, or do you require additional information? Please contact:


Job application


If you feel the profile fits you, and you are interested in the job, we look forward to receiving your application. You can apply online via the button below. We accept applications until and including 30 April 2024.


Applications should include the following information (all files apart from your CV should be submitted in one single pdf file):

  • a detailed CV including the months (not just years) when referring to your education and work experience;
  • a letter of motivation;
  • the names and email addresses of two references who can provide letters of recommendation


Please make sure to provide ALL requested documents mentioned above.

You can use the CV field to upload your resume as a separate pdf document. Use the Cover Letter field to upload the other requested documents, including the motivation letter, as one single pdf file.


A knowledge security check may be part of the selection procedure.
(for details: National knowledge security guidelines).


Only complete applications received within the response period via the link below will be considered. Please don’t send any applications by email.


We will invite potential candidates for interviews soon after the expiration of the vacancy.




The UvA is an equal-opportunity employer. We prioritize diversity and are committed to creating an inclusive environment for everyone. We value a spirit of inquiry and perseverance, provide the space to keep asking questions, and promote a culture of curiosity and creativity.


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