Undergraduate Programme and Module Handbook 2009-2010 (archived)

# Module CHEM4471: COMPUTATIONAL CHEMICAL PHYSICS

## Department: Chemistry

### CHEM4471: COMPUTATIONAL CHEMICAL PHYSICS

Type | Open | Level | 4 | Credits | 20 | Availability | Available in 2009/10 | Module Cap | None. | Location | Durham |
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Tied to |
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#### Prerequisites

- Computational Chemistry (CHEM2061) AND EITHER Core Chemistry 3 (CHEM3012) OR Chemical Physics 3 (CHEM3411).

#### Corequisites

- None.

#### Excluded Combination of Modules

- Advanced Computational Chemistry (CHEM3071)

#### Aims

- To develop an advanced understanding of computational chemistry including specialised topics.
- To provide further practical experience in using computational methods to study molecules.
- To develop an understanding of important concepts in theoretical chemistry.

#### Content

- Molecular Monte Carlo.
- Biomolecular simulation.
- Numerical methods in quantum mechanics.
- Approximate methods: perturbation theory.
- Time dependent quantum mechanics.
- Angular momentum and spin theory.
- Density Functional theory.
- Practical computing.

#### Learning Outcomes

Subject-specific Knowledge:

- Explain the applications of molecular force fields in simulations of large systems.
- Explain the concepts of time-dependent quantum mechanics.
- Explain the use of numerical methods in quantum mechanics.
- Explain the principles and applications of density-functional theory.
- Understand the strengths and limitations of each technique studied.

Subject-specific Skills:

- Demonstrate a knowledge of additional computational chemistry packages, and be able to apply this knowledge to tackle current chemical research problems.

Key Skills:

- Group working, encouraged and developed through workshop teaching and the project;
- Analytical scientific writing skills through the use of essay type questions in lecture-support worksheets and the project;
- Problem-solving developed through workshops;
- Information retrieval and oral presentations, developed through the project;
- Application of number acquired through the calculations required in all components of this module.

#### Modes of Teaching, Learning and Assessment and how these contribute to the learning outcomes of the module

- Lectures are used to convey concepts and are examined by written papers. This is the best method to assess the knowledge of the students.
- Workshops are larger groups of students where problems are considered and common difficulties shared. This ensures that students have understood the work and can apply it to real life situations. These are formatively assessed.
- Computer classes give students the opportunity to learn to use off-the-shelf computer packages and those specific to chemists. They are continuously assessed so that the student can learn from one session to the next.
- A project applying computational techniques to a current research problem.

#### Teaching Methods and Learning Hours

Activity | Number | Frequency | Duration | Total/Hours | |
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Lectures | 20 | 1 per week | 1 Hour | 20 | |

Practicals | 12 | 1 per week | 2 Hour | 24 | ■ |

Workshops | 5 | 2 per term | 2 Hour | 10 | ■ |

Preparation and Reading | 146 | ||||

Total | 200 |

#### Summative Assessment

Component: Examination | Component Weighting: 70% | ||
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Element | Length / duration | Element Weighting | Resit Opportunity |

Written examination | Two hours | 100% | |

Component: Coursework | Component Weighting: 30% | ||

Element | Length / duration | Element Weighting | Resit Opportunity |

results of continuous assessment | 100% |

#### Formative Assessment:

Set work in preparation for workshops.

■ Attendance at all activities marked with this symbol will be monitored. Students who fail to attend these activities, or to complete the summative or formative assessment specified above, will be subject to the procedures defined in the University's General Regulation V, and may be required to leave the University