Research Fellow (100556-108)

Full-time, Fixed-term contract for 6 months

Applications are invited for a short-term post-doctoral research fellow position in the group of Dr. Reinhard Maurer in the Department of Chemistry at the University of Warwick. The successful candidate will be offered 6 month appointment working on a new project entitled “Pushing the limits of computational chemical discovery of hybrid organic-metallic materials”.

The Maurer group at Warwick (http://warwick.ac.uk/maurergroup) focuses on the theory and computational simulation of molecular reactions at surfaces. Using state-of-the-art electronic structure methods, our goal is to find a detailed understanding of the explicit molecular-level dynamics of molecular reactions as they appear in heterogeneous catalysis, photochemistry, and nanotechnology. Our method development efforts target the efficient simulation of non-adiabatic and quantum effects in large surface-adsorbate systems, complex surface nanostructures, and gas-surface dynamics.

This short-term project will focus on developing an electronic structure method based on Density-Functional Tight-Binding to describe the structure and stability of complex organic molecules at metal surfaces. The goal is to develop a general-purpose parametrisation method using machine-learning and heuristic optimisation techniques for the construction of DFTB parameters that will enable electronic structure calculations at unprecedented time and length scales. The post holder will work with theoretical and experimental collaborators to generate a benchmark database to validate the accuracy of the developed method.

You will be experienced in DFT-based condensed matter simulations and high-performance computing and possess coding skills preferably in Python. You will be interested to work with global optimisation methods and machine learning.

If you have not yet been awarded your PhD but are near submission or have recently submitted your PhD, any offers of employment will be made as Research Assistant on level 5 of the University grade structure (£29,515). Upon successful award of your PhD and evidence of this fact, you will be promoted to Research Fellow on the first point of the level 6 of the University grade structure (£30,395).

Interviews are expected to take place in the week of 22 October 2018.

Full details of the duties and selection criteria for this role are found in the vacancy advert on the University of Warwick jobs page. You will be routed to this when you click on the Apply button.

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