Division/Committee: [COMP: Division of Computers in Chemistry]

Simulating excited-state molecular dynamics: Methods and applications Organizers: Tammie Gibson (Los Alamos National Laboratory, Los Alamos, tammien@lanl.gov) Niri Govind (Pacific Northwest National Laboratory, Richland, niri.govind@pnnl.gov) Marco Garavelli (University of Bologna, Bologna, marco.garavelli@unibo.it) Sahar Sharifzadeh (Boston University, Boston, ssharifz@bu.edu) Sergei Tretiak (Los Alamos National Laboratory, Los Alamos, serg@lanl.gov) Abstract: The proposed symposium focuses on theoretical progress in the development and application of nonadiabatic molecular dynamics (NAMD) techniques for modeling various excited-state phenomena and spectroscopic probes in molecular materials and solids. We will discuss recent advances of theoretical models and simulation approaches that extend beyond the BornOppenheimer regime to model processes such as electron and energy transfer, transient exciton delocalization, exciton dissociation and charge recombination, and optically driven chemical reactions and decomposition in molecular and solid-state materials. Specific focus will be on direct modeling and prediction of experimental observables that remains an outstanding challenge of modern NAMD simulations. Examples of these simulations include quantum control, intermolecular energy transfer, time-resolved pumpprobe or coherent spectroscopies and emerging non-linear X-ray probes. We will explore the current limitations and challenges in achieving a balance between computational efficiency and accuracy. This involves addressing the intricate interplay between electronic structure methodologies and molecular dynamics algorithms accounting for non-adiabatic phenomena. We will also highlight emerging developments such as machine learning models, hybrid quantum mechanics/molecular mechanics approaches, exact quantum dynamics frameworks and methods for treatment of strong light-matter interactions and open systems. We expect that this session will provide a unique forum facilitating sharing the knowledge in the field, thereby contributing to networking within the larger community, and stimulating interdisciplinary collaborations. The program will be organized in 8 sessions. Each session includes 3-4 invited speakers representing a diverse group covering the different aspects of each subdiscipline along with 3-4 contributed talks. One of these sessions would be a poster session. In our commitment to inclusion and diversity, we will make a sincere effort to engage a diverse group of speakers. This will include both young investigators and well-established scientists, encompassing individuals from academia, national laboratories, and industry. We are also dedicated to ensuring broad international participation in the event. We will specifically concentrate on attracting junior researchers, including undergraduate students, graduate students, and postdocs. Our aim is to provide them with opportunities to present their research and actively engage with the scientific community. For each session, we have backup speakers (in case of cancelation) that are not listed below.

Cong Liu

Argonne National Laboratory

Appearances