TALK 4: Advanced Modeling Features

The last talk in the series will focuses on specific aspects of CASTEP capabilities that are relevant to the modeling of certain classes of materials and processes. Particular emphasis is given to the following topics:

• Phonons and thermodynamics of solids. This part covers the fundamentals of the methods implemented in CASTEP: linear response vs finite displacements, calculation of infrared and Raman intensities of vibrational modes, and practical advice on the optimal selection of calculation parameters.
• Dispersive van der Waals interactions in CASTEP. The presentation covers various schemes available in CASTEP and their relative merits in the calculation of properties of molecular crystals and other weakly bound systems.
• Non-collinear magnetism. CASTEP implementation opens the way to investigate complex and sometimes exotic magnetic structures with a non-collinear arrangement of atomic spins such as helical or conical magnetism.