Todd Martinez of Stanford University is supported by the Chemical Theory, Models and Computational Methods in the Chemistry Division to engage in collaborative research with Dmitry Shalashilin of the University of Leeds in the UK. This is an International Collaborations in Chemistry (ICC) proposal. Dr. Shalashilin's research is supported by the EPSRC. The PIs and their research groups are developing and applying new trajectory based methods for describing quantum mechanical dynamics. These methods are compatible with ab initio molecular dynamics methods, i.e. the potential energy surfaces and nonadiabatic couplings can be computed on the fly with quantum chemical techniques. Two such methods (multi-configurational Ehrenfest and multiple spawning) are being explored in order to determine the advantages of each so that they may be combined in a way which leverages their respective advantages. The new methodology that emerges from this work will be implemented in the AIMS-MolPro code and made available to a wide range of researchers. The PIs will investigate the use of graphical processing units (GPUs) to accelerate the dynamics calculations.
The project provides a foundation for a new generation of accurate first principles dynamics methods that can incorporate quantum mechanical effects such as nonadiabatic surface crossing between multiple electronic states and tunneling of light nuclei such as protons. Such methods have a broad impact on chemistry, especially photochemistry. These methods will also be useful for interpreting ultrafast time-resolved pump-probe spectra. The project involves interchange (for short stays up to a month) of students between Leeds and Stanford, thus providing the involved graduate students with an expanded vista concerning the academic environment in each country
The Office of International Science and Engineering provides co-funding for this award.