Moritz Schlick early-career Postdoc Programm – Quantum Computing for excited state chemistry and chemical dynamics

9. September 2022

Job Description

Quantum Computing for excited state chemistry and chemical dynamics

The Moritz Schlick early-career programme (MSECP) at the University of Vienna supports early-stage postdocs with high potential for an academic career. Participants in the programme receive outstanding financial support as well as training and mentoring to allow them to develop their full potential. Moritz Schlick early-career Postdoc Programm (

1. General Description (research group)
The González research group’s focus ( is driven by understanding chemical phenomena using contemporary computational and theoretical methods. In particular, we employ ab initio quantum chemistry to understand relationships between structure and function but we also develop chemical dynamics methods to model and predict chemical and photochemical process of complex systems and to control chemical reactions using light. Prof. González’s current research focus is put at using highly accurate electronic structure methods, developing molecular reaction dynamical methods and interfacing both fields to achieve basic understanding of chemical processes and structure-function relationships as well as obtain quantitative predictions in molecules, biological systems and materials.

2. Job Description for the Moritz Schlick position
A Postdoc position is available for an early stage researcher at the University of Vienna, Austria, in the field of quantum computing for excited state chemistry and chemical dynamics.
Quantum Chemistry is one of the leading applications for quantum computers. Simple model systems have already been made available on noisy intermediate-scale quantum (NISQ) computers. With the number of qubits growing larger, advanced algorithms of quantum chemistry can be applied to quantum computers.
Future quantum computers will be coupled to classical high-performance computer (HPC) systems and work as accelerators, where the algorithms showing unfavorable scaling on these classical systems will get offloaded onto the quantum devices. Coupling the quantum algorithms with computer codes executed on standard HPC systems is therefore extremely important.
Within this position, the candidate will explore and adapt currently available algorithms for quantum chemistry on quantum computers and combine the electronic structure calculations with our in-house ab initio molecular dynamics code “SHARC”. Potential applications on photophysical, photochemical or photobiological systems are possible. Exploratory simulations will be carried out on quantum simulators and NISQ type devices, with emphasis on in silico applications aimed at designing photoactive materials for energy conversion and storage.
The applicant will work within in quantum chemistry and chemical dynamics group at the Institute of Theoretical Chemistry, led by Prof. Leticia Gonzalez.
In this position, a one-time financial contribution of € 75K will be made available.

3. Qualification profile (minimum)
A PhD in Theoretical Chemistry or Molecular Physics or a related field of research
Experience in the application of quantum algorithms, using quantum simulators or/and quantum computers for quantum chemistry
Knowledge on software development kits for quantum computing like IBM’s QISKIT, Google’s Cirq and OpenFermion or Microsoft’s Q#
Background in chemical dynamics (with emphasis on non-adiabatic processes)

4. Qualification profile (additional skills, necessary language, IT qualifications etc.)
Good programming skills, especially in Python and/or C/C++/Fortran
Strong motivation to work in an inter-disciplinary environment at the interface of theoretical chemistry/quantum computing and computer science
Excellent verbal and written English communication skills.

5. Research Fields (keywords)
Quantum chemistry, Quantum computing, Non-adiabatic dynamics

6. Mentor
The additional mentor for this position is Christoph Dellago.

7. Earliest Start Date:
February, 2023.

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