Resonances Partition Theory Attosecond Chemistry





Attosecond chemistry We study what goes on in Chemistry at the attosecond time-scale, and develop tools for efficient calculation of relevant time-dependent properties. With the recent advent of attosecond laser technology, the electronic time scale has become experimentally accessible, and new theoretical tools are needed to predict and interpret the phenomena that take place at such short times. Questions at the heart of chemistry, like how exactly a chemical bond forms or breaks, are experimentally for the first time within our reach. However, solving the time-dependent Schrödinger equation is impossible for more than a few (~2) electrons... Nature knows how to solve it, but our computers cannot. Our goal is to understand the dynamics of excitation processes in chemistry where electron correlations play a major role, and thus be able to develop computational algorithms that can face the stringent demands of attosecond chemistry. To do that, one needs to circumvent the exponential barrier that appears when attempting to solve the many-body time-dependent Schrödinger equation, and TDDFT (Time-dependent Density Functional Theory) is one of the best available schemes that can presently do the job. Most TDDFT applications have been in the linear response regime to calculate bound-bound transitions, but the scope of TDDFT is much wider, and can be further extended to problems of chemical interest where electron correlations are essential. Areas of interest also include the quantum control of electron dynamics, and time-dependent chemical reactivity theory.



