Research area A. Methods for calculating rates and long time scale dynamics The group has developed several methods for calculating rates of slow transitions, such as chemical reactions and diffusion. The methods are based on transition state theory (TST), with or without the harmonic approximation. Within the harmonic approximation, the challenge is to find the relevant saddle point(s) on the energy surface, as well as the harmonic frequencies at the saddle point and at the initial state. In some cases only the initial state is known. Then the 'Minimum-mode following' method is a powerful tool for finding both the mechanism of likely transitions as well as the activation energy. We have, for example, used this to simulate long time scale dynamics in solids. When both the initial and final states are known, the CI-NEB method is the most powerful one we know of. A review sumary of various methods was recently published. We have in particular applied these methods to calculations of crystal growth. Within full TST, the challenge is to find the optimal dividing surface with dimensionality D-1 (where D is the number of degrees of freedom in the system). The optimal surface corresponds to the dividing surface with maximum free energy on the way from the initial state to final state. This represents the tightest bottle neck for the transition. We have developed a method, called OH-TST for finding an optimal hyperplanar dividing surface in a systematic way and a mosaic of several hyperplanes enclosing the intial state. In both the harmonic and full TST calculations, the challenge is to navigate in a high dimensional space. The group has also developed an extension of classical TST to quantum TST, where tunneling can become an important transition mechanism. Here is a more complete list of publications on these topics.