|Owning Department/School:||Department of Chemistry|
|Level:||Masters UG & PG (FHEQ level 7)|
|Supplementary Assessment:||Reassessment not allowed|
To allow students to experience and develop skills in the use of computer programming used in computational chemistry, to provide students with experience in the application of some of the major techniques used in computational chemistry and finally to develop their ability for using and manipulating codes to acquire new data.
After studying the Unit, students should be able to:
* Identify issues associated with the choice of programming environment, language and architecture;
* Write code for computer simulations;
* Apply a number of computer simulation techniques to problems that can be addressed by computational chemistry;
* Demonstrate the ability to develop new simulation codes to extend the range of data produced;
* Critically review methods in computational chemistry currently used in research.
Numeracy (F, A), Problem solving (T, F, A), Data Acquisition, Handling, and Analysis (T, F A), Information Technology (T,F A), Independent working (F).
Overview of computer languages for scientific work:
Computer architecture and code optimisation.
Introduction to computer programming.
Application and manipulation of simulation codes to contemporary problems based on energy minimisation, molecular dynamics and Monte Carlo
Displaying Molecular Orbitals.
Data handling and error propagation.
CH40208 is Compulsory on the following programmes:Department of Chemistry
CH40208 is Optional on the following programmes:Department of Chemistry