Module Details

The information contained in this module specification was correct at the time of publication but may be subject to change, either during the session because of unforeseen circumstances, or following review of the module at the end of the session. Queries about the module should be directed to the member of staff with responsibility for the module.
Title Modelling of Functional Materials and Interfaces
Code CHEM454
Coordinator Prof MO Persson
Chemistry
Mats.Persson@liverpool.ac.uk
Year CATS Level Semester CATS Value
Session 2017-18 Level 7 FHEQ Second Semester 7.5

Pre-requisites before taking this module (or general academic requirements):

Completion of year 3 of an MChem Chemistry Programme or another such approved programm 

Aims

  • To provide students with an introduction to modern computational chemistry methods and concepts for functional materials and interfaces. These methods will include primarily density functional theory methods for electronic structure but also an orientation towards wave function methods and classical molecular dynamics methods combined with force fields. 

  • To understand how computational modelling can be used in research and development of functional materials and interfaces

  • To be able to assess results from such computational modelling

  • To prepare students to carry out competitive postgraduate research in Computational and Theoretical Chemistry, Materlals Chemistry, and Functional Interfaces


  • Learning Outcomes

    To describe the role and merits of wave function versus density methods

    To describe some basic concepts of density functional theory such as: exchange-correlation functionals including some of their shortcomings and Kohn-Sham states

    To gain a basic understanding of the behaviour of electrons in periodic structures: solids and interfaces

    To be able to apply tight binding/Huckel to some simple situations

    To describe what can be learnt from computation of total energies and forces

    To describe origin of interatomic and molecular forces and relate them to electronic structure

    To gain an understanding of force fields and their applicability

    To describe the basics of classical molecular dynamics and thermostats


    Teaching and Learning Strategies

    Lecture -

    Tutorial -

    Presentation and discussion of solutions of home exercises


    Syllabus

    - Some illustrative examples of the applications of density functional theory and classical molecular dynamics methods in modelling of functional materials and interfaces. 

    - From wave function methods such as Hartree-Fock, MP2 to density functional theory methods as illustrated specifically for the hydrogen molecule. 

    - Key ingredients of DFT such as kinetic, electrostatic and exchange-correlation energies and Kohn-Sham one-electron states. 

    - Approximations for exchange-correlation functionals: LDA, GGA, hybrid functionals etc, and the self-interaction error. 

    - Electrons in periodic structures: Bloch states, reciprocal space and bands. 

    - Localized and plane wave basis sets. Construction and diagonalisation of the corresponding Hamiltonian matrices. Tight binding/Huckel. 

    - Some examples of electrons in periodic structures: solids and interfaces. Peirls distortion. 

    - Total energy, forces and geometry optimisation. 

    - Origin of interatomic and molecular forces: electrostatic, covalent, hydrogen bonding, van der Waals. Force-fields: some examples.

    - Classical molecular dynamics. Numerically solving Newton equation of motion. Thermostats.


    Recommended Texts

    Reading lists are managed at readinglists.liverpool.ac.uk. Click here to access the reading lists for this module.
    Explanation of Reading List:

    Teaching Schedule

      Lectures Seminars Tutorials Lab Practicals Fieldwork Placement Other TOTAL
    Study Hours 14

      4

          18
    Timetable (if known)     Presentation and discussion of solutions of home exercises
     
           
    Private Study 57
    TOTAL HOURS 75

    Assessment

    EXAM Duration Timing
    (Semester)
    % of
    final
    mark
    Resit/resubmission
    opportunity
    Penalty for late
    submission
    Notes
    Written Exam  2 hours  Semester 2  50  Yes  Standard UoL penalty applies  Assessment 1 
    CONTINUOUS Duration Timing
    (Semester)
    % of
    final
    mark
    Resit/resubmission
    opportunity
    Penalty for late
    submission
    Notes
    Coursework  four problem sets  Semester 2  50  Yes  Standard UoL penalty applies  Assessment 2 Notes (applying to all assessments) The written exam consists of essay questions on concepts and is assessed anonymously. The course work consists of home problems which will be marked and presented at tutorials