Undergraduate Programme and Module Handbook 2011-2012 (archived)

Module CHEM3071: ADVANCED COMPUTATIONAL CHEMISTRY

Department: Chemistry

CHEM3071: ADVANCED COMPUTATIONAL CHEMISTRY

Type	Open	Level	3	Credits	20	Availability	Available in 2011/12	Module Cap	14	Location	Durham

Prerequisites

Computational Chemistry (CHEM2061).

Corequisites

Core Chemistry 3 (CHEM3012).

Excluded Combination of Modules

Computational Chemical Physics (CHEM4471)

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 working knowledge of a range of additional computational chemistry packages, and be able to apply this knowledge to tackle real chemical problems.

Key Skills:

Group working, encouraged and developed through workshop teaching and the project.
Written communication advanced through the use of essay type questions in lecture-support worksheets and the project.
Problem-solving developed through workshops.
Information retrieval and oral presentation, 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 mini-project illustrating the application of computational techniques to chemical problems

Teaching Methods and Learning Hours

Activity	Number	Frequency	Duration	Total/Hours
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%
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