Research Fellow - Computational Materials Modelling

United Kingdom
Mar 07, 2018
Jun 05, 2018
Organization Type
University and College
Full Time
The research will adapt modern paradigms in computational materials modelling to study carbon nanotube (CNT) encapsulated 1D crystals, with emphasis on electronic, spectroscopic and functional properties for connection to experiment. Our multiscale approach will encompass both ab initio and semi-empirical atomistic modelling, focussing on systems which undergo structural transitions in response to external stimuli. We will compute thermodynamic and kinetic properties of this these transitions to assess their utility for possible application in nano-mechanical/optical devices, and identify associated spectroscopic signatures.

This position will focus on ab initio structure prediction and theoretical spectroscopy (Raman and EELS calculations), within the research group of Dr Andrew Morris.


Person specification

  • The candidate must be able to demonstrate a capacity for independent research work.
  • The candidate should have an emerging track record of peer-reviewed publications.
  • A background in electronic structure calculations, computer simulations or scientific programing is essential.
  • Experience of developing/modifying high performance scientific codes in either C/C++ or FORTRAN is desirable.
  • The candidate must have excellent interpersonal and communication skills, and the ability to function as part of a team.
  • Experience with using and modifying electronic structure codes (CASTEP/Quantum Espresso and others) is highly desirable.
  • Competence in the use of high performance computing in a Unix / Linux environment, use of command line tools and shell scripting is highly desirable
  • Willingness to travel (including overseas) for collaborative visits, and international conferences.
  • Excellent presentation skills (in both oral and writing).

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