Ab initio thermodynamics for the design of energy materials

Adam Jackson, Aron Walsh

Research output: Contribution to conferencePoster

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Computational modelling allows materials to be studied in an idealised, directly-comparable way. In recent years it has become practical to model solid-state thermodynamic properties ab initio (i.e. with no experimental input). This is especially helpful for working on energy materials, which often require very high purities, specialised equipment and expensive or toxic precursors. An approach is outlined for modelling chemical reaction free energies including temperature and pressure effects.
In practice, local calculations in Python and MATLAB are used for data processing and generation of more demanding quantum chemistry calculations.
These are carried out in batches on HPC clusters across hundreds or thousands of cores. The preferred code for this project is FHI-aims, which is modern and highly-scalable.

This approach will allow us to bridge the gap between fundamental models and large-scale processing conditions, bringing theoretical insights to complex phase equilibria. The aim is to select viable routes for the sustainable production of next-generation photovoltaic materials under modest reaction conditions.
Original languageEnglish
Publication statusPublished - 4 Jun 2013
EventHPC symposium - Bath, UK United Kingdom
Duration: 4 Jun 20134 Jun 2013


OtherHPC symposium
Country/TerritoryUK United Kingdom


  • ab initio calculations
  • thermodynamics
  • photovoltaics
  • Energy
  • Materials science
  • energy materials
  • chemistry


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