Entry requirements

Quantum Physics or Quantum mechanics + Atomic and molecular physics or Chemical Bonding including basic quantum mechanics.

Aims

On completion of the course the student shall be able to:

- Appreciate the vast capabilities of computational chemistry with respect to science and technology development, such as materials design and drug design.

-Appreciate the limitations inherent in current computational chemistry methodologies.

- Know how to make proper use of some commonly used numerical algorithms in computational chemistry.

- Account for some important theoretical concepts and models in use in modern Quantum Chemistry. Predict structure and potential energy surfaces for molecular systems using quantum chemictry calculations of ab initio and DFT type, with special emphasis on the Hartree-Fock method.

- Describe the ideas behind analytical force-fields (which describe the inter-particle interaction in computer simulations without explicit electrons).

- Account for the fundamental concepts in statistical thermodynamics and perform statistical-mechanical computer simulations, such as Monte Carlo and Molecular Dynamics simulations, for some simple molecular systems.

- Make a critical evaluation of the physical quantities (such as molecular and ensemble properties) resulting from the computational chemistry calculations.

Through this course, the student shall acquire skills in:

- Hands-on usage of some of the most widely used computational chemistry techniques worldwide today.

- The understanding of the concepts behind, and the capabilities of, computational chemistry techniques, such that the computer programs become much more than "black boxes".

- Making the connections between molecular properties and physico-chemical models.

Content

- Making use of visualisation programs and animations for data analysis.

- Computer programming.

- Presenting and discussing in class the results from the computer exercises

Instruction

Lectures and laboratory work. The computer lab exercises form an important part of the course. Laboratory work: 1. Quantum chemistry calculations. 2. Molecular dynamics simulations + small programming task.

Assessment

Written examination at the end of the course. The two computer lab exercises are compulsory.