This workshop aims to explore the connections and new synergies between numerical algebraic geometry and practical quantum-chemical methods for extended systems. This includes approximate methods for capturing electron correlation such as localized-orbital coupled cluster theory, where a deeper understanding of the underlying mathematical structure promises to gain new insights into the involved approximations and their remaining pitfalls. In the same vein, we aim to extend our previous efforts from workshop 1 to periodic Hamiltonians and the study of solids and materials. One aspect for the quantum-chemical study of materials as well as extended molecular systems are tensor representations of the wavefunction or electron repulsion integrals and their symmetry properties.
This workshop brings together experts from chemistry, physics, and (numerical) algebraic geometry to explore the structure of the involved tensors and novel ideas for their efficient computation, storage, and usage in electronic structure theory. Finally, many extended systems in chemistry and materials science lend themselves to quantum embedding approaches, where only a subpart is treated at a high level of theory while the rest can be described with more cost-efficient methods. This idea has recently been formulated as a sum-of-squares problem thus offering exciting avenues for algebro-geometric approaches to the characterization and description of (embedded) quantum many-body systems.
This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.
Volker Blum
(Duke University)
Marivi Fernandez-Serra
(SUNY Stony Brook)
Joe Kileel
(University of Texas at Austin)
Todd Martinez
(Stanford University)
Martin Stoehr
(Stanford University)
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