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

Amsterdam, Noord-Holland, Netherlands

€ 60.000 - 80.000

What are you going to do?

The aims of your project are to:

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.

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.

References:

Peruzzo, Alberto et al. "A variational eigenvalue solver on a photonic quantum processor." Nature communications 5.1 : .

Cubitt, Toby S. "Dissipative ground state preparation and the Dissipative Quantum Eigensolver." arXiv preprint arXiv:. .

Motta, Mario, et al. "Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution." Nature Physics 16.2 : -.

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 : .

Alexis Ralli, Michael Williams de la Bastida, and Peter V. Coveney,A scalable approach to quantum simulation via projection-based embedding."Phys. Rev. A ,

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, in the first year to € 3, 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:

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 + different courses

7 weeks birth leave (partner leave) with % 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 .

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