Postdoctoral Position: Computer Simulation of Thermoelectric Materials

University of Reading

Closing date: 23 September 2020

Applications are invited for a Postdoctoral Researcher to join a project to investigate materials for thermoelectric energy harvesting. The project is funded through the EPSRC Global Challenges Research Fund initiative and seeks to develop new solid-state materials for the extraction of electrical power from traditional Indian cookstoves (chulhas). The project will focus on new mixed-metal chalcogenides related to copper sulfide minerals that are abundant in India. 

The Postdoctoral Researcher will be responsible for the computer simulation of the thermoelectric behaviour of these materials, including the calculation of electron and phonon structure using density functional theory, and the estimation of electron and phonon transport coefficients using Boltzmann transport theory. In addition to using local computing resources at the University of Reading, the researcher will perform simulations at the Tier 1 national supercomputer facility ARCHER2 (via membership of the UK HPC Materials Chemistry Consortium), and the Tier 2 facility Young (via membership of the Materials and Molecular Modelling Hub, which the University of Reading has recently joined). 

The successful applicant will join the Materials Theory Group of Dr Ricardo Grau-Crespo, and will work closely with the experimental Solid-State Chemistry Group led by Prof Anthony Powell, who is the Principal Investigator of the project, and Dr Paz Vaqueiro. The project will be carried out in a multi-institutional team, involving collaboration with scientists at the University of Manchester (Prof. Robert Freer) and at the Jawaharlal Nehru Centre for Advanced Scientific Research, India (Prof. Kanishka Biswas and Prof. Umesh Waghmare).  

This is a full-time, fixed-term position for 16 months.  

You will:

  • hold, or be near the completion of, a PhD in Chemistry, Physics or a related discipline; 
  • have relevant experience in computational chemistry, physics, or materials science; 
  • have an good publication track record; 
  • be strongly motivated with good organisational skills;
  • have good verbal, communication and interpersonal skills;
  • be able to work both independently and part of a research team.

Interview Date: TBC

Informal contact details:

Dr Ricardo Grau-Crespo (

Prof. Anthony V Powell  (

Link to application website:  

(Only applications submitted via the website will be considered). 

Job reference: SRF33501

Location: Whiteknights Reading UK

Closing date: 23/09/2020

Salary: £30,942 - £35,845 per annum


Follow @tyc_london for updates from the Thomas Young Centre.