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One of the main remaining challenges of molecular-level theory is the extension of quantum dynamics (QD) to complex molecular systems. Given the recent and continuing revolution in “nano” and “bio” technologies, there is an urgent need for the capability to carry out reliable quantum dynamics simulations of complex molecular processes.
Among the difficult tasks in the field is improving the accuracy of quantum dynamics simulations of complex systems by increasing the accuracy of the PES used. Another challenge is reducing the exponential scaling with dimensionality. The third, more practical challenge is developing sufficiently user-friendly and general quantum dynamics codes that would be accessible to a nonspecialist user.
The main motivation for the proposed workshop is to gather researchers from diverse subfields of quantum dynamics in order to tackle these three challenges. In fact, several notable advances in the direction of answering these challenges have been made recently by the invited speakers, among whom are developers of new quantum dynamics methods, pioneers of on-the-fly implementations of existing methods, and researchers who have proven rigorous results on errors and efficiency of various methods. We expect that speakers' diverse experience in tackling the above-mentioned issues will help participants to analyze and increase the accuracy and efficiency of existing methods as well as to apply the on-the-fly ab initio methodology to methods that have been, so far, restricted to analytical potentials. Another, long-term goal is to discuss the possibility of (and make specific steps towards) developing a common suite of quantum dynamics codes which would incorporate several groups'' efforts in a similar fashion that has been exploited by the quantum chemistry community.
Specifically, the workshop aims to answer the following questions in order to better understand the future of computational quantum chemical dynamics:
Which quantum dynamics methods are amenable to “on-the-fly” implementation and can be sufficiently accurate in complex systems?
Which quantum dynamics methods can beat the “curse of dimensionality” and, at the same time, properly reproduce quantum effects of interest?
Which quantum dynamics methods are sufficiently stable and user friendly in order to be accessible not only to the quantum dynamics experts?
The participants are encouraged to discuss these questions explicitly in their presentations. Other specific objectives of the workshop are to:
(i) Compare real-time with imaginary-time quantum dynamics;
(ii) Discuss advantages and disadvantages of “on-the-fly” and grid-based approaches to treat potentials;
(iii) Discuss the trade-offs between accuracy and efficiency of different methods;
(iv) Discuss the scaling of different methods with dimensionality.