Mathematical challenges in computational chemistry: multiscale, multiconfigurational approaches, machine learning (22w2262)


Sergey Gusarov (National Research Council Canada)

Alexander Kobryn (National Research Council Canada)

Stanislav Stoyanov (Natural Resources Canada)

(Lund University)


The Banff International Research Station will host the "Mathematical Challenges in Computational Chemistry: Multiscale, Multiconfigurational Approaches, Machine Learning" workshop in Banff from July 8, 2022 to July 10, 2022.

Our workshop is dedicated to the current mathematical and computational problems of QC. The main purpose of the meeting is to bring together experts actively involved into development of mathematical tools and ideas for QC immediately after the world largest computational chemistry congress to be held in Vancouver in August 2020. The idea of such event is long overdue because the majority of the computational codes in quantum chemistry have been developed by
i) chemists/physicists,
ii) long time ago,
iii) grew to very large packages.

There is a need of a revision of these huge, dusty and amateur codes and approaches. We expect that this can be done by considering, planning and implementing the following:
1. Efficient use of Linear Algebra, Fast Fourier, etc.
2. Revising parallel algorithms and implementations
3. Pointing problems in QC which can benefit from Machine Learning: tuning parameters, selection of active space etc.
4. Reconsidering resources: many algorithmic solutions were made at the time of limited memory, single core architecture, etc.
5. Adaptation of new computer technologies, new hardware and their use in QC. Interaction with hardware and software developers and explaining them our immediate needs.
6. Scaling of QC algorithms with respect to the future development of hardware.
7. Deep mathematical revision of current methodologies used in QC
8. What we expect to compute in 10 years?

The Banff International Research Station for Mathematical Innovation and Discovery (BIRS) is a collaborative Canada-US-Mexico venture that provides an environment for creative interaction as well as the exchange of ideas, knowledge, and methods within the Mathematical Sciences, with related disciplines and with industry. The research station is located at The Banff Centre in Alberta and is supported by Canada's Natural Science and Engineering Research Council (NSERC), the U.S. National Science Foundation (NSF), Alberta's Advanced Education and Technology, and Mexico's Consejo Nacional de Ciencia y Tecnología (CONACYT).