CHT109: Applications to Materials Science

School Cardiff School of Chemistry
Department Code CHEMY
Module Code CHT109
External Subject Code F170
Number of Credits 10
Level L7
Language of Delivery English
Module Leader Dr David Willock
Semester Spring Semester
Academic Year 2018/9

Outline Description of Module

The Applications of Computational Chemistry to Materials Science module introduces the use of simulation for periodic systems. The background ideas of solid state chemistry, such as the band structure for electronic states, are introduced using tight binding theory. This is then extended to a discussion of modern techniques to treat the electronic structure of solids with examples including periodic density functional theory. Atomistic potentials for calculations on solid state structures are also discussed with examples drawn from ionic and semi-ionic materials.

On completion of the module a student should be able to


  1. Have a knowledge of common solid state crystalline structures and the description of their surfaces.
  2. Give an account of periodic electronic structure and its calculation using computational methods.
  3. Describe the main methods used for simulating heterogeneously catalysed reactions.
  4. Describe the models and parameters for treating insulating and metallic materials.
  5. Give explanations of common forcefield methods including polarisable potential models.
  6. Discuss the treatment of defects in solids using computer modelling.


  1. Explain how the surface states on metals differ from the bulk states, using such concepts as density-of-states and the Fermi level.
  2. Understand the advantages and limitations of periodic vs cluster type models of solids.
  3. Understand the role of QM/MM modeling in solid state problems.
  4. Understand and interpret band structure representations of the electronic structure of solids.

How the module will be delivered

Concepts taught via eleven 1-hour lectures with many concepts illustrated by on-line software demonstrations using ab initio/DFT software and a computational algebra package. Students will be encouraged to ask questions throughout.

Ideas reinforced by two 3-hour supervised workshops in which the students will work through graded problems, some on paper, and the rest employing software packages. A typical student would not be expected to solve all the problems provided within the 3 hours of contact time so it will be necessary for them to continue working on them privately (or in groups) throughout the week.

Students will be provided with a reading list and access to many of the texts in a dedicated library situated in the MSc teaching room (2.65B).

Three 1-hour tutorials led by one of the main lecturers on the course, or (exceptionally, when available) one of the external guest lecturers. In these tutorials, the students will be asked to raise specific issues or topics arising from the lectures, workshop problems or reading, where they feel clarification is necessary.

Skills that will be practised and developed

Many transferable skills will be acquired during this module, including the ability:

  • to use and interpret the results of pre-existing materials modelling software;
  • to construct simple algorithms using either C code or a computational algebra package;
  • to work and collaborate within a group environment, acquired by workshop participation.

How the module will be assessed

The module will be assessed by a combination of coursework (50%), a class test (40%) and an oral examination (10%).

Assessment Breakdown

Type % Title Duration(hrs)
Written Assessment 50 Coursework N/A
Class Test 50 Class Test 2

Syllabus content

Atomistic simulation methods in solid state problems: the shell model and applications to metal oxides, halides and ion-molecule systems.

Periodic quantum chemistry introduced using concepts from tight binding theory.  Use of plane wave basis sets and pseudopotentials in periodic systems.  

The structure of metal surfaces: the nature of surface states and their effect on the density-of-states and Fermi level; interaction/activation of adsorbate molecules at surfaces; quantum-mechanical simulation of surface-catalysed reactions.

Applications of molecular dynamical simulations to polymers, liquid crystals, colloids and thin films, using both molecular approaches.

Zeolites and related host-guest systems: static models and parameters for bulk modelling of aluminosilicates; diffusion of adsorbates by dynamical simulation techniques.

Quantum chemical treatment of defects in solids: choice of ‘perturbed cluster’ or periodic approaches.

Essential Reading and Resource List

Please see Background Reading List for an indicative list.

Background Reading and Resource List

Electronic Structure and The Properties Of Solids, by W. A. Harrison, Freeman Publishers, Chapters 2, 3, 7, 8, 9 and 14.

The Electronic Structure and Chemistry of Solids, by P. A. Cox, Oxford Science Publications, Chapters 1,3 and 7.

Solid State Chemistry: New Opportunities From Computer Simulations, Faraday Discussions 106, 1997, Pages 1-40.

Structure and Bonding In Solid State Chemistry, by M. F. C. Ladd, Wiley and Sons, Chapters 1-4.

Valence Theory, by J. Murrell, S. F. A. Kettle, and J. M. Tedder (Second Edition), Chapter 13.

Molecular Modelling Principles and Applications, by Andrew R. Leach,  Chapters 5-8.

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