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First Principles Materials Modeling with CASTEP

Monday 24th September to Friday 5th October

Course overview 

First Principles methods allow users to predict and understand the relationships of a material's atomic and molecular structure with its properties and behaviour.

This course will consist of an introduction to the basic ideas and practicalities of materials modelling, with special emphasis on the range of properties that can be calculated using modern computational techniques. 

The ideas will be illustrated using the CASTEP code, with a combination of lectures on the key theoretical concepts and practical classes where delegates will put these ideas into action with a range of real-world material calculations.  The practical classes also provide the opportunity for company-specific materials to be modelled.  

Who should attend? 

The course will provide training for R&D scientists, practicing engineers and individuals who want to engineer better performing materials including pharmaceuticals, catalysts, polymers and composites, metals and their alloys, batteries and fuel cells.   

Thus CASTEP is capable of computing many materials properties related to surface chemistry, physi- and chemisorption, heterogenous catalysis, defects in semiconductors, nanotechnology, polymorphic studies, diffusion mechanisms and molecular dynamics of liquids. 

The course will also be suitable to R & D research scientists who need updating in the latest developments in this area.


CASTEP allows users to rapidly construct models that simulate the properties of solids, interfaces and surfaces.  This is applicable to a wide range of material classes such as ceramics, semiconductors and metals.  CASTEP supports not only the experimental studies of materials and processes but reduces the number of costly experiments leading to shorter developmental cycles.   

It also enables users to develop new, better performing, and more cost effective materials faster and more efficiently than with test and experimentation alone. 

Put these features all together and CASTEP is a rapid and accurate design tool for materials optimisation and new materials discovery. 


The course aims to introduce delegates to:

  1.  the potential of first principles materials modelling;
  2.  the range of material properties that can be calculated using modern theoretical/computational techniques.  

These ideas will be illustrated using the CASTEP code with a combination of lectures on the key theoretical concepts and practical classes where delegates will put these ideas into action with a range of real world calculations on materials.

Learning outcomes

By the end of the module a delegate should be able to:

  • Explain all the key concepts involved in a materials properties calculation;
  • Apply CASTEP to calculate the ground state energy, electronic structure and geometrical structure of a material;
  • Apply CASTEP to calculate the thermodynamic properties of a material using both quasi-static phonon and full molecular dynamics approaches;
  • Apply CASTEP to calculate a range of spectroscopic properties including electronic and phonon based techniques;
  • Compare different CASTEP calculations to infer properties such as surface energies and binding energies;
  • Construct a sequence of separate CASTEP calculations to systematically converge a given calculation;
  • Judge the quality of a CASTEP calculation in terms of convergence parameters, choice of functions and pseudopotentials. 


Prof. Matt Probert teaches computational modelling of materials in the Department of Physics at the University of York. 

His research expertise relates to the continued theoretical development and application of CASTEP.

CASTEP is a widely used general purpose materials modelling computer program. It is developed by a team of UK Academics of which Matt Probert is one of the leading authors.

Prof. Probert is also part of the EPSRC-funded UKCP Consortium.  This links together 23 different research groups within the UK that have a common interest in using computer simulation based upon highly accurate quantum mechanics, to study the properties of materials.

Course outline


Day 1 – Monday 10:00-17:00

  1. Overview of first principles computational modelling
  2. Introduction to electronic structure, plane waves and pseudopotentials

Day 2 – Tuesday 10:00-17:00

  1. Reciprocal space description of electrons and phonon states
  2. Finding the electronic ground state
  3. Practical 1 – electronic ground state calculation

Day 3 – Wednesday 10.00-17:00

  1. Structural calculations and phase stability
  2. Geometry optimisation
  3. Practical 2 - Geomegry optimization calculation

Day 4 – Thursday 10:00–17:00

  1. Classical Molecular Dynamics
  2. Quantum Molecular Dynamics
  3. Practical 3 - Molecular Dynamics calculation 

Day 5 – Friday 10:00–17:00

  1. Exchange & Correlation – cause and effects
  2. Convergence testing
  3. Practical 4 – Band Structures & DOS calculations


Day 6 – Monday 10:00-17:00

  1. Pseudopotentials
  2. Solid state NMR
  3. Practical 5 - NMR

Day 7 – Tuesday 10:00-17:00

  1. Phonons
  2. Vibrational spectroscopy (IR, Raman etc)
  3. Practical 6 – phonons 

Day 8 – Wednesday 10:00-17:00

  1. Post-DFT methods (exact exchange, hybrids, DFT+U)
  2. TD-DFT
  3. Practical 7 – TD-DFT applications

Day 9 – Thursday 10:00-17:00

  1. Electron energy loss spectroscopy and XANES
  2. Beyond DFT (many body methods)
  3. Practical 8 – EELS 

Day 10 – Friday 10:00-17:00

  1. Practical 9 – Parallel CASTEP (no lectures)

Case study

Impact case study

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The cost of the course is £500 per week. 

Please contact us to find out more. 

To book, please email

Or click here to book online. 

Link to the CASTEP website

Want to find about more about the technical capabilities of CASTEP: contact Prof. Matt Probert on 01904 322239