Postdoc position available: Has the time come for realizing quantum computing for transition metal complexes?

One postdoc position within development of novel quantum chemistry computing-based methods towards transition metal complexes is available at the Department of Physics, Chemistry and Pharmacy in Odense. Starting date: 1 March 2025, or as soon as possible thereafter. This position is for two years with the possibility for extension by one year.

Project background
Quantum computing is predicted to become a potential game-changer within the field of computational quantum chemistry, because quantum computing naturally solves one of the biggest problems in traditional quantum chemistry, i.e., the exponential scaling with respect to system size of error-controllable and predictive wave function-based methods. In particular, quantum computing is expected to become of significant importance for so-called strongly correlated systems such as transitional metal complexes. However, several challenges need to be overcome before quantum computing can fully integrate with quantum chemistry. These challenges remain both from a hardware and algorithmic point of view. In this research project, we will focus on quantum computing methods to be run on noisy intermediate-scale quantum (NISQ) hardware, and consider the development, implementation, and validation of needed algorithmic and error-mitigation strategies to contribute to the further development of quantum computing chemistry. Several recent applications have already shown the potential brought to chemistry by quantum computing implemented on NISQ devices. However, these applications have only addressed smaller test cases, and in particular organic molecules.  The real power of quantum computing chemistry is for strongly correlated systems which has yet to be addressed. In this research project the candidate will exactly focus on strongly correlated systems, e.g. the challenging case, both from a quantum and classical computing point of view, of transition metal complexes. The candidate will hereby develop, validate and extend current possibilities within quantum computing chemistry towards real chemical systems of relevance, and aim to illustrate quantum advantage for this class of strongly correlated chemical systems. 

The postdoc project includes:

• Formulate, implement and validate unitary coupled cluster (UCC) on classical computers for transition metal complexes. 
• VQE-UCC formulation, implementation, and validation on simulators and quantum computers for transition metal complexes.
• Benchmark applications of VQE-UCC on quantum computers for transition metal complexes showing various degrees of correlation. 

Qualifications
The successful candidate will hold a PhD in computational chemistry, computational physics, computer science, or a closely related area. Previous and documented experience with method development within quantum chemistry or quantum computing is required. In addition, at least one of the following qualifications is required:

• Experience with the development of quantum computing algorithms for quantum chemistry applications on NISQ quantum computers and/or quantum simulators. 
• Experience with quantum computing software libraries like IBM Qiskit or equivalent.
• Programming experience with Python and/or compiled languages like C++ or Fortran.
• Previous experience modeling transition metal complexes using quantum chemical methods.

The candidate must be independent and fluent in English both oral and written. 

The Department of Physics, Chemistry and Pharmacy is one of four departments at the Faculty of Science, SDU and is located in Odense. The Department of Physics, Chemistry and Pharmacy is a department focused on basic research. We are happy to move beyond traditional disciplines and work to develop new technologies and sciences across physics, chemistry, pharmacy, mathematics, computer science and biology. The department’s research thus contributes to new knowledge and solutions with applications in the areas of climate, environment, energy, and health. The postdoc will be part of the Section for Chemistry and Pharmacy. 

Application deadline: 15 February 2025 at 23:59 hours local Danish time 
Please see the full call, including how to apply, on www.sdu.dk