For quantum chemistry calculations, we will cover:
1.The basic concepts of quantum mechanics - the Schrödinger equation: can we achieve chemical accuracy?
2.Hamiltonian operators for molecules
3.The Born-Oppenheimer approximation, a new look at Molecular Orbitals, many-electron wavefunctions
4.Energies of different electronic configurations.
5.Practical Quantum Chemical calculations.
6.Density Functional Theory and levels of accuracy.
7.Making your molecules move: geometry optimisation, ab initio molecular dynamics.
For force field based simulations, we will cover:
1.Molecular mechanics force fields (functional forms and parameterisation)
2.Energy minimisation techniques (steepest descents and conjugate gradients)
3.Molecular dynamics- theory, scope and limitations.
4.Pros and cons of different Integrators for molecular dynamics.
5.Practicalities of setting up an MD simulation, including equilibration protocols
6.Extracting the relevant chemical information from your simulations.
7.Enhanced sampling methods.
8.Simulation of shear flows.