This workshop explores methods to describe multiple related electronic structure results simultaneously, with a focus on how the treatment of excited states and response functions for gas-phase molecular properties can be understood and developed from an algebraic perspective. In excited states, conical intersections are key features of the potential energy surface governing the interaction between molecules and light, and can be characterized by algebraic methods. For ground state applications, higher order response functions allow for semi-local description of molecular properties.
We explore the connection between parametric homotopy continuation and response functions representing physical properties as derivatives of electronic structure solutions and how recent advances in numerical algebraic geometry may allow more truthful approximations through a better understanding of the solution structure and how this can enable the treatment of a wider range of systems.
We discuss machine learning approaches exploiting similarity and symmetry of the solutions of electronic structure problems and discuss how surrogate models can benefit from the mathematical and physical structure of the solution space, e.g. through operator learning and gradient-based learning.
This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.
Organizers
Paul Ayers (McMaster University)
Kathlén Kohn (KTH Royal Institute of Technology, Sweden)
Christoph Ortner (University of British Columbia)
Guido von Rudorff (University of Kassel, Germany)
Julia Westermayr (University of Leipzig, Germany)
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