This project is to examine the stability of the various crystal structures found in ice. This density functional theory approach is currently the most accurate method available for such calculations. Contact with experimentalists working on neutron scattering from ice may be possible during the project.
Tasks Learn the underlying principles of the density functional theory.
No new coding is required at this stage, but the form of data output, especially the form of the wavefunction, should be appreciated for subsequent analysis work. Carry out some preliminary calculations of the energy of various arrangements of the hydrogen atoms on a fixed oxygen lattice. Write some code to automate the setting up of initial configurations of the hydrogens. Write a code to simulate the allowed long range order of the hydrogen atoms relative to the oxygens. The form of this will be similar to the Ising model on a diamond lattice and will thus make contact with the work done on the preliminary courses.