Mathematical Challenges in Adaptation of Quantum Chemistry to Quantum Computers (23w2015)


Sergey Gusarov (National Research Council Canada)

James Brown (Good Chemistry Company)


(Lund University)


The Banff International Research Station will host the "Mathematical Challenges in Adaptation of Quantum Chemistry to Quantum Computers" workshop in Banff from September 1 to September 3, 2023.

Our workshop is dedicated to the current mathematical and computational problems of Quantum Chemistry, which can be addressed and resolved with the use of modern hardware architectures, in particular quantum computers. The main purpose of the meeting is to bring together experts actively involved in the development of mathematical tools and ideas for Quantum Chemistry. The idea of such an event is long overdue because the majority of the computational codes in quantum chemistry have been developed by chemists/physicists, rather than mathematicians and programmers. The implementations were made for old hardware with limitations, which are no longer critical. There is a need for 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. Pointing problems in quantum chemistry which can benefit from quantum computers: eigenvalues and eigenvectors, basis set optimization, possible replacements for iterative solvers.
2. Analysis of existing algorithms for compatibility with architecture of quantum computers and deep mathematical revision of current methodologies used in quantum chemistry.
3. Adaptation of new computer technologies, new hardware and their use in quantum chemistry. Interaction with hardware and software developers and explaining to them our immediate needs.
4. Reconsidering resources, available on modern and coming hardware solutions. Efficient use of standard mathematical libraries for Linear Algebra, Fast Fourier Transformation, etc.
5. What do 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), and Alberta's Advanced Education and Technology.