102 Cardwell Hall
The description of the femtosecond and attosecond response of molecules to laser excitation is complicated by correlations between the electronic and nuclear degrees of freedom. At laser frequencies at the high end of the ultraviolet regime and in the x-ray regime, the additional complication of ionization arises. Describing correlated electronic and nuclear motion is already at (or beyond) the forefront of computational methods for molecules. Methods must be chosen carefully to balance computational cost and accuracy. I will discuss examples of such calculations on halomethanes and other systems. The methods that form the best compromise of the cost/accuracy goals are generally not available to describe ionization, and so I will provide an overview of method development we are undertaking to address this. I will present some of the ionization dynamics calculations my group has been able to perform using newly developed techniques.