- Department: Physics
- Module co-ordinator: Prof. Keith McKenna
- Credit value: 20 credits
- Credit level: H
- Academic year of delivery: 2022-23
- See module specification for other years: 2021-22
This module is taught annually and consists of three components as follows:
Pre-requisite modules
Co-requisite modules
- None
Prohibited combinations
- None
Occurrence | Teaching period |
---|---|
A | Autumn Term 2022-23 to Spring Term 2022-23 |
This module will introduce a range of computational and analytic methods that can be used to model the properties and dynamics of physical systems. The module is divided into three parts: Molecular Simulation, Computational Quantum Mechanics and Mathematical Physics.
In Molecular Simulation, we will consider the molecular dynamics (MD) and Monte Carlo (MC) simulation methods. These methods may be used to simulate the behaviour of systems at the molecular level. We will investigate first the molecular dynamics method, which is deterministic, and then the Monte Carlo method, which is stochastic. Particular attention will be paid to the physical basis of the algorithms used and their efficient and reliable implementation. We will then focus on how to extract physical properties from the results of the simulation and assess the errors in them. A range of applications will be introduced.
In Computational Quantum Mechanics, we will explore computation methods for modelling systems at the quantum mechanical level. Whilst simple problems can be solved analytically, numerical/computational methods have to be used for anything more complex than a few electrons. The theoretical approximations used and their consequences will be explored by lectures and supported by practical sessions
In Mathematical Physics, the concept of a Green’s Function will be introduced and applied to describe the general response of linear systems analytically. Examples including the harmonic oscillator and the wave equation will be considered and their behaviour contrasted with non-linear regimes that either show unusual coherence (solitons) or chaotic behaviour.
Molecular Simulation:
Computational Quantum Mechanics
Mathematical Physics
Syllabus
Molecular Simulation:
Computational Quantum Mechanics:
Mathematical Physics:
Assessment
Molecular Simulation: The module will be assessed by an assignment, which will involve writing and testing a program that implements an application of the methods to a simple physical system (for example, use MD to find the constant volume heat capacity of a Lennard-Jones system as a function of temperature and present the outcome of this experiment in a formal report, similar in style to those you have written for the Computational Physics Laboratory).
Computational Quantum Mechanics: In the PPQs for this part of the module you will practise the different skills required to complete the assignment successfully. The major component of the assignment will require writing and testing a computer program to solve a particular QM problem.
Mathematical Physics: In the PPQs you will practise applying the theoretical methods to solve problems. A final one-hour exam at the end of the course will be used to assess whether you have achieved the learning outcomes.
Task | Length | % of module mark |
---|---|---|
Essay/coursework Computational Quantum Mechanics Assignment |
N/A | 25 |
Essay/coursework Mathematical Physics Assignment |
N/A | 25 |
Essay/coursework Molecular Simulation Assignment |
N/A | 50 |
None
Task | Length | % of module mark |
---|---|---|
Essay/coursework Computational Quantum Mechanics Assignment |
N/A | 25 |
Essay/coursework Mathematical Physics Assignment |
N/A | 25 |
Essay/coursework Molecular Simulation Assignment |
N/A | 50 |
Our policy on how you receive feedback for formative and summative purposes is contained in our Department Handbook.
Molecular Simulation:
Haile J M: Molecular dynamics simulation (Wiley)
Rapaport D C: The art of molecular dynamics simulations (CUP)
Allen M P and Tildesley D J: Computer simulation of liquids (OUP)
Frenkel D and Smit B: Understanding molecular simulation (Academic Press)
Computational Quantum Mechanics:
Computational Physics, 2nd Ed by JM Thijssen (Cambridge University Press, 2007)
Mathematical Physics:
Mathematical Methods for Physicists, G. Arfken (Academic Press/Elsevier Science and Technology)