Post-Doctoral Research Associate (Spectroscopy Computational Scientist)

Website nhussain7766 Diamond Light Source, UK

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About Us

Diamond Light Source is the UK’s national synchrotron science facility It is used for academic and industrial research in many different fields of science. At Diamond we are currently planning a major upgrade known as Diamond-II. Diamond-II will combine a new machine and new beamlines with upgrades to optics, detectors, sample environments and computing, to generate an even more brilliant light source at a higher energy.

About the Role

We now have an opportunity for an enthusiastic and motivated scientist to join the Diamond Spectroscopy Group to develop methods in theoretical X-ray spectroscopy and work collaboratively with experimentalists to democratise the use of advanced computation methods for core-level X-ray spectroscopy. The group is built around four state-of-the-art beamlines dedicated to the use of X-ray Spectroscopy: the Microfocus Spectroscopy beamline, I18, the Core EXAFS beamline, B18, and the two branches of the Versatile X-ray Absorption Spectroscopy beamline, I20-Scanning and I20-EDE. Thanks to the complementarity of the beamlines, the group supports a very diverse science programme that makes use of a broad range of X-ray energies to perform experiments across diverse time and length scales.

We are seeking to exploit existing state of the art methods in Quantum Chemistry and DFT + Many-Body-Perturbation-Theory to compute excitations in weakly correlated systems, with application in chemistry and materials science, and to develop new tools to complement X-ray measurements performed on high energy resolution spectroscopy beamlines. In particular, the candidate will develop the GWL code ( to perform large-scale GW and BSE (Bethe-Salpeter-Equation) with the aim to provide a better scaling than current methods for the computation of core-level excitations, enabling calculations on large systems and non-ideal materials (defects, catalysts, etc…). One goal will be to ease the access to BSE simulations for core-level excitations to non-specialist users, working collaboratively with experimentalists at Diamond and leveraging the rich source of data and scientific problems to benchmark and improve the functionalities developed as part of GWL.

The successful candidate will be a visiting scientist of the Theoretical and Computational Physics Group at the Scientific Computing Department at STFC.

Further responsibilities will include:

Develop the theory and code to extend the GWL formulation to the simulation of core-level excitations.
Implement the developed code to a professional and sustainable standard in a modern computing language.
Undertake a robust evaluation of the utility and effectiveness of the methods.
Apply the new software to materials of current scientific interest.
Train Diamond staff in the use of the developed software.
Keep up with latest results and research directions both nationally and internationally.
Engage at the scientific level with the Diamond spectroscopy user community, through networking, as well as organizing workshops and hands-on courses.
Write scientific papers demonstrating the new functionalities implemented in the code.
Present results at national and international meetings.
About You

We are seeking a Post-Doctoral Research Assistance with knowledge of electronic structure methods. Experience in the development of scientific code is essential.

Experience and knowledge with ab-initio computational methods, BSE and the GW approximation is also essential.

Knowledge of the GWL code and core level spectroscopy is desirable.

You should have a PhD degree in computational-chemistry, -physics, -materials science or a related field.

You will demonstrate good interpersonal, communication and presentational skills, and the ability to interact effectively with staff and facility users at all levels.

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